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CHEMBRIDGE-ZINC00955200

 MMsINC code: MMs00648364
Type: Neutral
Formula: C21H26N2O4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CNc1ccc(OC)cc1)C
InChI:   InChI=1/C21H26N2O4S/c1-4-27-21(25)19-16-10-5-13(2)11-17(16)28-20(19)23-18(24)12-22-14-6-8-15(26-3)9-7-14/h6-9,13,22H,4-5,10-12H2,1-3H3,(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -5.50613  SlogP: 4.10874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202806  Sterimol/B1: 2.10454  Sterimol/B2: 2.53271  Sterimol/B3: 4.77113
  Sterimol/B4: 9.9721  Sterimol/L: 21.4084 
 
 Surface and Volume Properties
  Accessible surface: 712.112  Positive charged surface: 497.856  Negative charged surface: 214.256  Volume: 386.75
  Hydrophobic surface: 572.455  Hydrophilic surface: 139.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.