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ASINEX-ZINC03044168

 MMsINC code: MMs00284202
Type: Neutral
Formula: C17H12ClNO2S2
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=S)N(CC=C)C\1=O
InChI:   InChI=1/C17H12ClNO2S2/c1-2-9-19-16(20)15(23-17(19)22)10-13-7-8-14(21-13)11-3-5-12(18)6-4-11/h2-8,10H,1,9H2/b15-10-

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Potential Energy
Epot(MMFF94)=45.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.873 g/mol  logS: -7.61522  SlogP: 4.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199909  Sterimol/B1: 2.46462  Sterimol/B2: 3.92741  Sterimol/B3: 4.03044
  Sterimol/B4: 6.8873  Sterimol/L: 17.379 
 
 Surface and Volume Properties
  Accessible surface: 585.391  Positive charged surface: 242.021  Negative charged surface: 343.369  Volume: 315.125
  Hydrophobic surface: 406.594  Hydrophilic surface: 178.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.