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ENAMINE-ZINC03333341

 MMsINC code: MMs01378137
Type: Neutral
Formula: C13H9NO2S2
SMILES:   s1cccc1/C(=C/c1sccc1)/C(OCC#N)=O
InChI:   InChI=1/C13H9NO2S2/c14-5-6-16-13(15)11(12-4-2-8-18-12)9-10-3-1-7-17-10/h1-4,7-9H,6H2/b11-9-

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Potential Energy
Epot(MMFF94)=69.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -4.04063  SlogP: 3.41698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817481  Sterimol/B1: 2.95442  Sterimol/B2: 3.47655  Sterimol/B3: 4.04553
  Sterimol/B4: 7.19516  Sterimol/L: 12.9563 
 
 Surface and Volume Properties
  Accessible surface: 492.374  Positive charged surface: 232.14  Negative charged surface: 260.234  Volume: 243.875
  Hydrophobic surface: 380.944  Hydrophilic surface: 111.43
 
 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.