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CHEMBRIDGE-ZINC02868853

 MMsINC code: MMs00729939
Type: Neutral
Formula: C10H11N3OS3
SMILES:   s1cc(nc1NC(=O)CSc1scc(n1)C)C
InChI:   InChI=1/C10H11N3OS3/c1-6-3-15-9(11-6)13-8(14)5-17-10-12-7(2)4-16-10/h3-4H,5H2,1-2H3,(H,11,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.416 g/mol  logS: -3.97223  SlogP: 2.94724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00696924  Sterimol/B1: 2.5122  Sterimol/B2: 2.51373  Sterimol/B3: 2.86984
  Sterimol/B4: 4.62554  Sterimol/L: 17.981 
 
 Surface and Volume Properties
  Accessible surface: 506.929  Positive charged surface: 261.307  Negative charged surface: 245.622  Volume: 243.625
  Hydrophobic surface: 368.975  Hydrophilic surface: 137.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.