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IFLAB-ZINC05153842

 MMsINC code: MMs02075541
Type: Neutral
Formula: C20H20N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OC)=O)c1cc2c3N(CCCc3c1)C(=O)C2C
InChI:   InChI=1/C20H20N2O5S/c1-12-16-11-14(10-13-6-5-9-22(18(13)16)19(12)23)28(25,26)21-17-8-4-3-7-15(17)20(24)27-2/h3-4,7-8,10-12,21H,5-6,9H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -4.29583  SlogP: 2.67027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248269  Sterimol/B1: 2.15593  Sterimol/B2: 4.50611  Sterimol/B3: 5.3029
  Sterimol/B4: 8.34852  Sterimol/L: 13.1379 
 
 Surface and Volume Properties
  Accessible surface: 613.065  Positive charged surface: 400.893  Negative charged surface: 212.172  Volume: 352.5
  Hydrophobic surface: 453.75  Hydrophilic surface: 159.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.