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IBS-ZINC06670477

 MMsINC code: MMs01965874
Type: Neutral
Formula: C21H19N5O2S
SMILES:   S(=O)(=O)(Nc1nc(n(n1)-c1ccccc1)NCc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19N5O2S/c27-29(28,19-14-8-3-9-15-19)25-20-23-21(22-16-17-10-4-1-5-11-17)26(24-20)18-12-6-2-7-13-18/h1-15H,16H2,(H2,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.482 g/mol  logS: -6.13093  SlogP: 3.9466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175679  Sterimol/B1: 2.097  Sterimol/B2: 4.47365  Sterimol/B3: 4.59728
  Sterimol/B4: 10.9168  Sterimol/L: 15.0075 
 
 Surface and Volume Properties
  Accessible surface: 656.828  Positive charged surface: 331.614  Negative charged surface: 325.215  Volume: 372.125
  Hydrophobic surface: 528.557  Hydrophilic surface: 128.271
 
 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.