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ENAMINE-ZINC05128680

 MMsINC code: MMs01591365
Type: Neutral
Formula: C12H9ClOS2
SMILES:   Clc1sc(cc1)C(=O)\C=C\c1sc(cc1)C
InChI:   InChI=1/C12H9ClOS2/c1-8-2-3-9(15-8)4-5-10(14)11-6-7-12(13)16-11/h2-7H,1H3/b5-4+

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Potential Energy
Epot(MMFF94)=37.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.788 g/mol  logS: -4.93579  SlogP: 4.66752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00418715  Sterimol/B1: 2.19319  Sterimol/B2: 2.51206  Sterimol/B3: 3.56129
  Sterimol/B4: 5.72614  Sterimol/L: 15.1186 
 
 Surface and Volume Properties
  Accessible surface: 474.336  Positive charged surface: 166.651  Negative charged surface: 307.686  Volume: 230.375
  Hydrophobic surface: 438.248  Hydrophilic surface: 36.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.