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NCID-ZINC01680611

 MMsINC code: MMs02314763
Type: Neutral
Formula: C15H13N5O2S
SMILES:   S(=O)(=O)(Nc1nc(nc(n1)N)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H13N5O2S/c16-14-17-13(11-7-3-1-4-8-11)18-15(19-14)20-23(21,22)12-9-5-2-6-10-12/h1-10H,(H3,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-45.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.368 g/mol  logS: -5.72206  SlogP: 1.9216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141977  Sterimol/B1: 3.46266  Sterimol/B2: 3.8536  Sterimol/B3: 5.26743
  Sterimol/B4: 6.13472  Sterimol/L: 14.6394 
 
 Surface and Volume Properties
  Accessible surface: 540.148  Positive charged surface: 283.101  Negative charged surface: 251.511  Volume: 286.75
  Hydrophobic surface: 355.295  Hydrophilic surface: 184.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.