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ASINEX-ZINC01341962

 MMsINC code: MMs00240208
Type: Neutral
Formula: C17H19N5O2S
SMILES:   S(=O)(=O)(NCCc1ccccc1C)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C17H19N5O2S/c1-13-5-3-4-6-15(13)9-10-19-25(23,24)16-7-8-17(14(2)11-16)22-12-18-20-21-22/h3-8,11-12,19H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.438 g/mol  logS: -3.35507  SlogP: 1.80011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126602  Sterimol/B1: 2.95494  Sterimol/B2: 5.1805  Sterimol/B3: 5.20091
  Sterimol/B4: 5.88938  Sterimol/L: 15.4069 
 
 Surface and Volume Properties
  Accessible surface: 599.791  Positive charged surface: 296.74  Negative charged surface: 269.689  Volume: 327.625
  Hydrophobic surface: 476.786  Hydrophilic surface: 123.005
 
 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.