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CHEMBRIDGE-ZINC00080349

 MMsINC code: MMs00586583
Type: Neutral
Formula: C9H13N3OS
SMILES:   S(C)c1nc(cc(ON=C(C)C)n1)C
InChI:   InChI=1/C9H13N3OS/c1-6(2)12-13-8-5-7(3)10-9(11-8)14-4/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.289 g/mol  logS: -3.04714  SlogP: 2.28152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105922  Sterimol/B1: 2.28576  Sterimol/B2: 3.46275  Sterimol/B3: 3.54929
  Sterimol/B4: 8.7669  Sterimol/L: 11.8907 
 
 Surface and Volume Properties
  Accessible surface: 462.083  Positive charged surface: 283.545  Negative charged surface: 178.538  Volume: 206.625
  Hydrophobic surface: 365.708  Hydrophilic surface: 96.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.