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CHEMBRIDGE-ZINC00703158

 MMsINC code: MMs00641043
Type: Neutral
Formula: C24H20N2O4S
SMILES:   s1cccc1C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1cc2CC(Oc2cc1)C
InChI:   InChI=1/C24H20N2O4S/c1-14-10-17-11-16(6-7-18(17)30-14)22(27)20-21(19-5-3-9-31-19)26(24(29)23(20)28)13-15-4-2-8-25-12-15/h2-9,11-12,14,21,28H,10,13H2,1H3/t14-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.5 g/mol  logS: -4.74049  SlogP: 4.60687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793036  Sterimol/B1: 3.30222  Sterimol/B2: 4.50276  Sterimol/B3: 5.10211
  Sterimol/B4: 6.49819  Sterimol/L: 18.6136 
 
 Surface and Volume Properties
  Accessible surface: 647.837  Positive charged surface: 408.44  Negative charged surface: 239.397  Volume: 395.5
  Hydrophobic surface: 483.669  Hydrophilic surface: 164.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00641044
CHEMBRIDGE-ZINC00703158


MMs00641045
CHEMBRIDGE-ZINC00703158


MMs00641046
CHEMBRIDGE-ZINC00703158