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NIH-ZINC06577381

 MMsINC code: MMs02541683
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(OC)cc1)c1c2ncccc2ccc1
InChI:   InChI=1/C22H23N3O4S/c1-29-19-9-7-18(8-10-19)24-22(26)17-11-14-25(15-12-17)30(27,28)20-6-2-4-16-5-3-13-23-21(16)20/h2-10,13,17H,11-12,14-15H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=81.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.24265  SlogP: 3.2828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440452  Sterimol/B1: 3.35911  Sterimol/B2: 4.75288  Sterimol/B3: 4.88659
  Sterimol/B4: 4.91375  Sterimol/L: 21.2561 
 
 Surface and Volume Properties
  Accessible surface: 675.569  Positive charged surface: 435.653  Negative charged surface: 234.489  Volume: 384.125
  Hydrophobic surface: 574.216  Hydrophilic surface: 101.353
 
 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.