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PUBCHEM-ZINC00521390

 MMsINC code: MMs02699376
Type: Neutral
Formula: C9H11N5O2S
SMILES:   S(=O)(=O)(Nc1nc(n(n1)-c1ccccc1)N)C
InChI:   InChI=1/C9H11N5O2S/c1-17(15,16)13-9-11-8(10)14(12-9)7-5-3-2-4-6-7/h2-6H,1H3,(H3,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.286 g/mol  logS: -2.46359  SlogP: 0.221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599696  Sterimol/B1: 2.37127  Sterimol/B2: 3.658  Sterimol/B3: 4.38423
  Sterimol/B4: 4.46266  Sterimol/L: 14.2212 
 
 Surface and Volume Properties
  Accessible surface: 446.482  Positive charged surface: 238.082  Negative charged surface: 208.4  Volume: 212.625
  Hydrophobic surface: 255.555  Hydrophilic surface: 190.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.