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ENAMINE-ZINC03350733

 MMsINC code: MMs01389406
Type: Neutral
Formula: C11H8N2OS2
SMILES:   s1c2c(nc1\C=C\1/SCC(=O)N/1)cccc2
InChI:   InChI=1/C11H8N2OS2/c14-9-6-15-10(13-9)5-11-12-7-3-1-2-4-8(7)16-11/h1-5H,6H2,(H,13,14)/b10-5-

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Potential Energy
Epot(MMFF94)=54.7152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.33 g/mol  logS: -3.81599  SlogP: 2.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00506289  Sterimol/B1: 2.37995  Sterimol/B2: 2.38314  Sterimol/B3: 3.55097
  Sterimol/B4: 4.41997  Sterimol/L: 14.7403 
 
 Surface and Volume Properties
  Accessible surface: 432.095  Positive charged surface: 229.34  Negative charged surface: 202.755  Volume: 210.5
  Hydrophobic surface: 283.577  Hydrophilic surface: 148.518
 
 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.