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CHEMBRIDGE-ZINC00615480

 MMsINC code: MMs00634383
Type: Neutral
Formula: C9H10N4OS3
SMILES:   s1c(nnc1SCC(=O)Nc1scc(n1)C)C
InChI:   InChI=1/C9H10N4OS3/c1-5-3-15-8(10-5)11-7(14)4-16-9-13-12-6(2)17-9/h3H,4H2,1-2H3,(H,10,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.404 g/mol  logS: -4.11797  SlogP: 2.34224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00726909  Sterimol/B1: 2.37736  Sterimol/B2: 2.43424  Sterimol/B3: 2.51224
  Sterimol/B4: 4.80854  Sterimol/L: 18.0092 
 
 Surface and Volume Properties
  Accessible surface: 503.274  Positive charged surface: 248.6  Negative charged surface: 254.675  Volume: 237.375
  Hydrophobic surface: 346.649  Hydrophilic surface: 156.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.