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NCID-ZINC01564378

 MMsINC code: MMs02226024
Type: Neutral
Formula: C14H13N5O2S
SMILES:   S(=O)(=O)(Nn1nc(nn1)-c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C14H13N5O2S/c1-11-7-9-13(10-8-11)22(20,21)18-19-16-14(15-17-19)12-5-3-2-4-6-12/h2-10,18H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.357 g/mol  logS: -4.41593  SlogP: 1.58092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561946  Sterimol/B1: 2.38816  Sterimol/B2: 2.63254  Sterimol/B3: 4.72605
  Sterimol/B4: 7.79108  Sterimol/L: 16.2741 
 
 Surface and Volume Properties
  Accessible surface: 535.203  Positive charged surface: 262.975  Negative charged surface: 272.228  Volume: 272.875
  Hydrophobic surface: 392.699  Hydrophilic surface: 142.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.