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PUBCHEM-ZINC01230938

 MMsINC code: MMs02790758
Type: Neutral
Formula: C10H7ClN2OS2
SMILES:   Clc1ccc(cc1)\C=C\1/SC(=S)N(N)C/1=O
InChI:   InChI=1/C10H7ClN2OS2/c11-7-3-1-6(2-4-7)5-8-9(14)13(12)10(15)16-8/h1-5H,12H2/b8-5-

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Potential Energy
Epot(MMFF94)=89.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.764 g/mol  logS: -5.05816  SlogP: 2.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136562  Sterimol/B1: 2.54213  Sterimol/B2: 2.66572  Sterimol/B3: 2.81958
  Sterimol/B4: 6.22993  Sterimol/L: 14.1582 
 
 Surface and Volume Properties
  Accessible surface: 439.497  Positive charged surface: 153.676  Negative charged surface: 285.822  Volume: 217.5
  Hydrophobic surface: 235.058  Hydrophilic surface: 204.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.