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ASINEX-ZINC00858399

 MMsINC code: MMs00196299
Type: Neutral
Formula: C18H19ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)NCC
InChI:   InChI=1/C18H19ClN2O2S/c1-2-20-17(23)15-12-8-4-6-10-14(12)24-18(15)21-16(22)11-7-3-5-9-13(11)19/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,20,23)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.881 g/mol  logS: -5.61632  SlogP: 4.28224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04266  Sterimol/B1: 2.1248  Sterimol/B2: 2.5199  Sterimol/B3: 4.68955
  Sterimol/B4: 10.3761  Sterimol/L: 16.1586 
 
 Surface and Volume Properties
  Accessible surface: 599.942  Positive charged surface: 356.53  Negative charged surface: 243.412  Volume: 328.375
  Hydrophobic surface: 517.997  Hydrophilic surface: 81.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.