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ASINEX-ZINC00655385

 MMsINC code: MMs00146113
Type: Neutral
Formula: C18H17ClN2O2S
SMILES:   Clc1ccccc1\C=C\C(=O)Nc1sc2c(CCCC2)c1C(=O)N
InChI:   InChI=1/C18H17ClN2O2S/c19-13-7-3-1-5-11(13)9-10-15(22)21-18-16(17(20)23)12-6-2-4-8-14(12)24-18/h1,3,5,7,9-10H,2,4,6,8H2,(H2,20,23)(H,21,22)/b10-9+

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Potential Energy
Epot(MMFF94)=71.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.865 g/mol  logS: -5.90092  SlogP: 4.03104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157795  Sterimol/B1: 2.98678  Sterimol/B2: 3.15032  Sterimol/B3: 4.12427
  Sterimol/B4: 6.43555  Sterimol/L: 18.5138 
 
 Surface and Volume Properties
  Accessible surface: 602.678  Positive charged surface: 324.177  Negative charged surface: 278.502  Volume: 320.875
  Hydrophobic surface: 470.268  Hydrophilic surface: 132.41
 
 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.