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PUBCHEM-ZINC06129409

 MMsINC code: MMs03550672
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C22H23N3O4S/c1-17-6-8-19(9-7-17)25(16-22(26)24-15-18-5-3-4-14-23-18)30(27,28)21-12-10-20(29-2)11-13-21/h3-14H,15-16H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=99.5229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.48185  SlogP: 3.17672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792348  Sterimol/B1: 2.0361  Sterimol/B2: 3.07123  Sterimol/B3: 5.13719
  Sterimol/B4: 11.6534  Sterimol/L: 18.6844 
 
 Surface and Volume Properties
  Accessible surface: 720.34  Positive charged surface: 460.403  Negative charged surface: 259.938  Volume: 396.125
  Hydrophobic surface: 607.644  Hydrophilic surface: 112.696
 
 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.