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OTAVA-ZINC05375165

 MMsINC code: MMs02595157
Type: Neutral
Formula: C8H11N3S2
SMILES:   s1cc(nc1NC(=S)NCC=C)C
InChI:   InChI=1/C8H11N3S2/c1-3-4-9-7(12)11-8-10-6(2)5-13-8/h3,5H,1,4H2,2H3,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.329 g/mol  logS: -2.92582  SlogP: 1.92392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243522  Sterimol/B1: 2.31119  Sterimol/B2: 2.71286  Sterimol/B3: 2.79841
  Sterimol/B4: 5.88501  Sterimol/L: 14.2792 
 
 Surface and Volume Properties
  Accessible surface: 425.947  Positive charged surface: 231.494  Negative charged surface: 194.453  Volume: 196
  Hydrophobic surface: 261.665  Hydrophilic surface: 164.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.