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CHEMBRIDGE-ZINC01147690

 MMsINC code: MMs00671697
Type: Neutral
Formula: C11H10N2OS2
SMILES:   S1\C(=C\c2[nH]ccc2)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C11H10N2OS2/c1-2-6-13-10(14)9(16-11(13)15)7-8-4-3-5-12-8/h2-5,7,12H,1,6H2/b9-7-

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Potential Energy
Epot(MMFF94)=27.3216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.346 g/mol  logS: -3.33032  SlogP: 2.4019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347482  Sterimol/B1: 2.43309  Sterimol/B2: 3.70119  Sterimol/B3: 3.96847
  Sterimol/B4: 4.8696  Sterimol/L: 14.7102 
 
 Surface and Volume Properties
  Accessible surface: 446.605  Positive charged surface: 196.511  Negative charged surface: 250.093  Volume: 224.5
  Hydrophobic surface: 230.551  Hydrophilic surface: 216.054
 
 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.