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CHEMBRIDGE-ZINC01203600

 MMsINC code: MMs00687229
Type: Neutral
Formula: C17H12ClNO2S2
SMILES:   Clc1ccccc1-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)10-11-7-8-14(21-11)12-5-3-4-6-13(12)18/h2-8,10H,1,9H2/b15-10-

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Potential Energy
Epot(MMFF94)=50.8496 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: 0.0481558  Sterimol/B1: 3.00917  Sterimol/B2: 3.92301  Sterimol/B3: 4.33527
  Sterimol/B4: 6.81521  Sterimol/L: 16.3432 
 
 Surface and Volume Properties
  Accessible surface: 585.671  Positive charged surface: 258.158  Negative charged surface: 327.513  Volume: 314.875
  Hydrophobic surface: 404.437  Hydrophilic surface: 181.234
 
 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.