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PUBCHEM-ZINC04657136

 MMsINC code: MMs03148172
Type: Neutral
Formula: C8H9N3OS2
SMILES:   s1ccnc1NC(=S)NC(=O)C1CC1
InChI:   InChI=1/C8H9N3OS2/c12-6(5-1-2-5)10-7(13)11-8-9-3-4-14-8/h3-5H,1-2H2,(H2,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.312 g/mol  logS: -2.83069  SlogP: 1.3661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256074  Sterimol/B1: 2.53981  Sterimol/B2: 2.84702  Sterimol/B3: 3.16168
  Sterimol/B4: 4.69538  Sterimol/L: 14.5188 
 
 Surface and Volume Properties
  Accessible surface: 420.485  Positive charged surface: 233.128  Negative charged surface: 187.357  Volume: 195.125
  Hydrophobic surface: 247.044  Hydrophilic surface: 173.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.