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CHEMDIV-ZINC04790216

 MMsINC code: MMs00955780
Type: Neutral
Formula: C24H24N4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)c1cc2nc([nH]c2cc1)-c1ccccc1
InChI:   InChI=1/C24H24N4O3S/c1-31-20-9-7-19(8-10-20)27-13-15-28(16-14-27)32(29,30)21-11-12-22-23(17-21)26-24(25-22)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -6.32477  SlogP: 3.7494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342234  Sterimol/B1: 3.39256  Sterimol/B2: 3.68861  Sterimol/B3: 4.9394
  Sterimol/B4: 6.86951  Sterimol/L: 23.6974 
 
 Surface and Volume Properties
  Accessible surface: 722.438  Positive charged surface: 452.762  Negative charged surface: 269.676  Volume: 416.25
  Hydrophobic surface: 613.009  Hydrophilic surface: 109.429
 
 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.