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CHEMDIV-ZINC04790177

 MMsINC code: MMs00955772
Type: Neutral
Formula: C24H24N4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1cc2nc([nH]c2cc1)-c1ccccc1
InChI:   InChI=1/C24H24N4O3S/c1-31-23-10-6-5-9-22(23)27-13-15-28(16-14-27)32(29,30)19-11-12-20-21(17-19)26-24(25-20)18-7-3-2-4-8-18/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)=152.865 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: 0.0859593  Sterimol/B1: 3.62443  Sterimol/B2: 4.8836  Sterimol/B3: 5.08013
  Sterimol/B4: 7.77921  Sterimol/L: 19.6043 
 
 Surface and Volume Properties
  Accessible surface: 719.814  Positive charged surface: 453.976  Negative charged surface: 265.838  Volume: 414.75
  Hydrophobic surface: 613.759  Hydrophilic surface: 106.055
 
 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.