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ENAMINE-ZINC06540886

 MMsINC code: MMs01669144
Type: Neutral
Formula: C15H14N2OS2
SMILES:   s1cccc1CSCCNC(=O)c1cc(ccc1)C#N
InChI:   InChI=1/C15H14N2OS2/c16-10-12-3-1-4-13(9-12)15(18)17-6-8-19-11-14-5-2-7-20-14/h1-5,7,9H,6,8,11H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=52.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.422 g/mol  logS: -4.44839  SlogP: 3.54938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189899  Sterimol/B1: 2.56256  Sterimol/B2: 3.34363  Sterimol/B3: 3.86517
  Sterimol/B4: 5.61608  Sterimol/L: 20.2817 
 
 Surface and Volume Properties
  Accessible surface: 567.905  Positive charged surface: 290.535  Negative charged surface: 277.37  Volume: 283.5
  Hydrophobic surface: 411.274  Hydrophilic surface: 156.631
 
 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.