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ENAMINE-ZINC06852416

 MMsINC code: MMs01706884
Type: Neutral
Formula: C14H11NS2
SMILES:   s1ccc(C)c1\C=C\c1sc2c(n1)cccc2
InChI:   InChI=1/C14H11NS2/c1-10-8-9-16-12(10)6-7-14-15-11-4-2-3-5-13(11)17-14/h2-9H,1H3/b7-6+

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Potential Energy
Epot(MMFF94)=50.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -4.11623  SlogP: 4.83662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00334351  Sterimol/B1: 2.16237  Sterimol/B2: 2.19359  Sterimol/B3: 2.51177
  Sterimol/B4: 6.18325  Sterimol/L: 15.6166 
 
 Surface and Volume Properties
  Accessible surface: 478.624  Positive charged surface: 214.192  Negative charged surface: 264.432  Volume: 242.5
  Hydrophobic surface: 447.269  Hydrophilic surface: 31.355
 
 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.