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OAKWOOD-ZINC04290369

 MMsINC code: MMs02551001
Type: Neutral
Formula: C10H12N4S3
SMILES:   S(CS\C(\SC)=N/C#N)c1nc(cc(n1)C)C
InChI:   InChI=1/C10H12N4S3/c1-7-4-8(2)14-9(13-7)16-6-17-10(15-3)12-5-11/h4H,6H2,1-3H3/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.09653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.432 g/mol  logS: -5.19829  SlogP: 3.07632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155793  Sterimol/B1: 2.07382  Sterimol/B2: 3.17658  Sterimol/B3: 4.71697
  Sterimol/B4: 7.29916  Sterimol/L: 13.8792 
 
 Surface and Volume Properties
  Accessible surface: 510.171  Positive charged surface: 285.52  Negative charged surface: 224.651  Volume: 254
  Hydrophobic surface: 306.698  Hydrophilic surface: 203.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.