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PUBCHEM-ZINC00881285

 MMsINC code: MMs02741016
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1nc2c(cc1C)cc(cc2)CC
InChI:   InChI=1/C22H23N3O2S/c1-4-16-5-10-20-17(12-16)11-14(2)22(25-20)28-13-21(27)24-19-8-6-18(7-9-19)23-15(3)26/h5-12H,4,13H2,1-3H3,(H,23,26)(H,24,27)

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Potential Energy
Epot(MMFF94)=103.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.66157  SlogP: 4.79479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151089  Sterimol/B1: 2.20148  Sterimol/B2: 2.95033  Sterimol/B3: 4.16136
  Sterimol/B4: 7.49181  Sterimol/L: 23.3102 
 
 Surface and Volume Properties
  Accessible surface: 703.987  Positive charged surface: 428.903  Negative charged surface: 269.905  Volume: 382.25
  Hydrophobic surface: 544.567  Hydrophilic surface: 159.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.