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ASINEX-ZINC01177988

 MMsINC code: MMs00230237
Type: Neutral
Formula: C17H16ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2[nH]c3c(n2)cc(cc3)C)c(OC)cc1
InChI:   InChI=1/C17H16ClN3O2S/c1-10-3-5-12-13(7-10)21-17(20-12)24-9-16(22)19-14-8-11(18)4-6-15(14)23-2/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.853 g/mol  logS: -6.68274  SlogP: 4.26412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133039  Sterimol/B1: 2.34615  Sterimol/B2: 3.3734  Sterimol/B3: 3.47512
  Sterimol/B4: 7.52485  Sterimol/L: 18.7905 
 
 Surface and Volume Properties
  Accessible surface: 625.458  Positive charged surface: 360.277  Negative charged surface: 265.181  Volume: 322
  Hydrophobic surface: 490.945  Hydrophilic surface: 134.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.