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PUBCHEM-ZINC06154291

 MMsINC code: MMs03566600
Type: Neutral
Formula: C7H9N5O2S
SMILES:   S(=O)(=O)(NCC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C7H9N5O2S/c1-2-12-15(13,14)7-5-6(9-3-8-5)10-4-11-7/h3-4,12H,2H2,1H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.248 g/mol  logS: -1.94839  SlogP: -0.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153351  Sterimol/B1: 2.26878  Sterimol/B2: 3.93487  Sterimol/B3: 4.97264
  Sterimol/B4: 5.1758  Sterimol/L: 10.9513 
 
 Surface and Volume Properties
  Accessible surface: 396.829  Positive charged surface: 277.97  Negative charged surface: 118.859  Volume: 184.25
  Hydrophobic surface: 183.235  Hydrophilic surface: 213.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.