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CHEMDIV-ZINC04909482

 MMsINC code: MMs00963990
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1nc(ccc1)C)c1c2ncccc2ccc1
InChI:   InChI=1/C21H22N4O3S/c1-15-5-2-9-19(23-15)24-21(26)17-10-13-25(14-11-17)29(27,28)18-8-3-6-16-7-4-12-22-20(16)18/h2-9,12,17H,10-11,13-14H2,1H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=59.3144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -3.55878  SlogP: 2.97762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473587  Sterimol/B1: 3.15935  Sterimol/B2: 3.31508  Sterimol/B3: 4.39721
  Sterimol/B4: 6.29366  Sterimol/L: 19.1067 
 
 Surface and Volume Properties
  Accessible surface: 658.74  Positive charged surface: 408.496  Negative charged surface: 244.28  Volume: 372.75
  Hydrophobic surface: 553.937  Hydrophilic surface: 104.803
 
 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.