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CHEMBRIDGE-ZINC01128793

 MMsINC code: MMs00666528
Type: Neutral
Formula: C22H24N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C1CC(=O)N(C1)c1ccccc1
InChI:   InChI=1/C22H24N2O4S/c1-2-28-22(27)19-16-10-6-7-11-17(16)29-21(19)23-20(26)14-12-18(25)24(13-14)15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,23,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=83.1778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.02741  SlogP: 3.79514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406719  Sterimol/B1: 2.1574  Sterimol/B2: 2.52462  Sterimol/B3: 5.03066
  Sterimol/B4: 10.2747  Sterimol/L: 19.6246 
 
 Surface and Volume Properties
  Accessible surface: 690.728  Positive charged surface: 448.618  Negative charged surface: 242.11  Volume: 382.25
  Hydrophobic surface: 573.52  Hydrophilic surface: 117.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.