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PUBCHEM-ZINC02853740

 MMsINC code: MMs02939996
Type: Neutral
Formula: C22H25ClN2O4S
SMILES:   Clc1ccc(cc1)CNC(=S)Nc1cc(cc(c1)C(OC(C)C)=O)C(OC(C)C)=O
InChI:   InChI=1/C22H25ClN2O4S/c1-13(2)28-20(26)16-9-17(21(27)29-14(3)4)11-19(10-16)25-22(30)24-12-15-5-7-18(23)8-6-15/h5-11,13-14H,12H2,1-4H3,(H2,24,25,30)

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Potential Energy
Epot(MMFF94)=98.2673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.971 g/mol  logS: -7.21932  SlogP: 5.2234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368336  Sterimol/B1: 2.33899  Sterimol/B2: 2.52266  Sterimol/B3: 4.81767
  Sterimol/B4: 10.952  Sterimol/L: 21.0906 
 
 Surface and Volume Properties
  Accessible surface: 791.462  Positive charged surface: 448.549  Negative charged surface: 342.913  Volume: 416.375
  Hydrophobic surface: 556.53  Hydrophilic surface: 234.932
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.