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SPECS-ZINC00703158

 MMsINC code: MMs03934145
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/h2-9,11-12,14,20-21H,10,13H2,1H3/t14-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.5 g/mol  logS: -4.63883  SlogP: 3.98007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615657  Sterimol/B1: 3.92078  Sterimol/B2: 3.98189  Sterimol/B3: 5.21921
  Sterimol/B4: 5.49947  Sterimol/L: 19.2874 
 
 Surface and Volume Properties
  Accessible surface: 647.873  Positive charged surface: 390.901  Negative charged surface: 256.973  Volume: 391.5
  Hydrophobic surface: 491.254  Hydrophilic surface: 156.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.