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PUBCHEM-ZINC06452334

 MMsINC code: MMs03741138
Type: Neutral
Formula: C9H10N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC)[nH]n1
InChI:   InChI=1/C9H10N4OS2/c1-10-7(14)5-16-9-11-8(12-13-9)6-3-2-4-15-6/h2-4H,5H2,1H3,(H,10,14)(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.338 g/mol  logS: -4.0873  SlogP: 1.3713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00774534  Sterimol/B1: 2.37432  Sterimol/B2: 2.37638  Sterimol/B3: 3.70757
  Sterimol/B4: 6.06962  Sterimol/L: 15.516 
 
 Surface and Volume Properties
  Accessible surface: 476.024  Positive charged surface: 280.872  Negative charged surface: 195.152  Volume: 220.625
  Hydrophobic surface: 299.341  Hydrophilic surface: 176.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.