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ASINEX-ZINC04861224

 MMsINC code: MMs00387927
Type: Neutral
Formula: C14H15ClN2OS
SMILES:   Clc1ccc(cc1)CSC=1NC(=O)C(C)=C(N=1)CC
InChI:   InChI=1/C14H15ClN2OS/c1-3-12-9(2)13(18)17-14(16-12)19-8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=9.97981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.806 g/mol  logS: -4.74151  SlogP: 4.0094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671377  Sterimol/B1: 2.46015  Sterimol/B2: 3.11106  Sterimol/B3: 3.98479
  Sterimol/B4: 7.17262  Sterimol/L: 16.5566 
 
 Surface and Volume Properties
  Accessible surface: 528.246  Positive charged surface: 272.555  Negative charged surface: 255.691  Volume: 269.875
  Hydrophobic surface: 386.918  Hydrophilic surface: 141.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.