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MAYBRIDGE-ZINC00106617

 MMsINC code: MMs02132635
Type: Neutral
Formula: C7H7N3OS
SMILES:   S1CC(=O)c2c(nc(nc2)N)C1
InChI:   InChI=1/C7H7N3OS/c8-7-9-1-4-5(10-7)2-12-3-6(4)11/h1H,2-3H2,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.219 g/mol  logS: -2.18247  SlogP: 0.7547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349464  Sterimol/B1: 2.52259  Sterimol/B2: 2.67647  Sterimol/B3: 2.99183
  Sterimol/B4: 5.81106  Sterimol/L: 10.8768 
 
 Surface and Volume Properties
  Accessible surface: 336.965  Positive charged surface: 228.496  Negative charged surface: 108.469  Volume: 153.125
  Hydrophobic surface: 136.43  Hydrophilic surface: 200.535
 
 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.