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KEYORGANICS-ZINC01387318

 MMsINC code: MMs02097141
Type: Neutral
Formula: C9H11N5O2S
SMILES:   S(=O)(=O)(n1nnnc1N(C)C)c1ccccc1
InChI:   InChI=1/C9H11N5O2S/c1-13(2)9-10-11-12-14(9)17(15,16)8-6-4-3-5-7-8/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.286 g/mol  logS: -1.80557  SlogP: -0.0239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171724  Sterimol/B1: 2.43945  Sterimol/B2: 2.78545  Sterimol/B3: 5.04614
  Sterimol/B4: 6.13651  Sterimol/L: 11.6055 
 
 Surface and Volume Properties
  Accessible surface: 423.835  Positive charged surface: 227.504  Negative charged surface: 162.548  Volume: 213
  Hydrophobic surface: 331.952  Hydrophilic surface: 91.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.