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ASINEX-ZINC00051776

 MMsINC code: MMs00065319
Type: Neutral
Formula: C12H12N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC1CC1)cccc2
InChI:   InChI=1/C12H12N2OS2/c15-11(13-8-5-6-8)7-16-12-14-9-3-1-2-4-10(9)17-12/h1-4,8H,5-7H2,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.373 g/mol  logS: -4.41808  SlogP: 2.667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014842  Sterimol/B1: 2.72738  Sterimol/B2: 2.91565  Sterimol/B3: 3.69679
  Sterimol/B4: 4.31555  Sterimol/L: 16.9859 
 
 Surface and Volume Properties
  Accessible surface: 496.314  Positive charged surface: 265.694  Negative charged surface: 230.62  Volume: 240.25
  Hydrophobic surface: 330.283  Hydrophilic surface: 166.031
 
 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.