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ASINEX-ZINC04160951

 MMsINC code: MMs00312249
Type: Neutral
Formula: C19H27N5O2S
SMILES:   S(=O)(=O)(N(C1CCCCC1)C1CCCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H27N5O2S/c25-27(26,19-13-11-16(12-14-19)23-15-20-21-22-23)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-15,17-18H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.524 g/mol  logS: -3.90917  SlogP: 3.3184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139119  Sterimol/B1: 3.99454  Sterimol/B2: 4.54027  Sterimol/B3: 4.54786
  Sterimol/B4: 7.57415  Sterimol/L: 15.1381 
 
 Surface and Volume Properties
  Accessible surface: 602.544  Positive charged surface: 361.398  Negative charged surface: 206.234  Volume: 363.25
  Hydrophobic surface: 509.421  Hydrophilic surface: 93.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.