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CHEMBRIDGE-ZINC00947889

 MMsINC code: MMs00647287
Type: Neutral
Formula: C21H23NO5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(OC(=O)C)c1ccccc1
InChI:   InChI=1/C21H23NO5S/c1-3-26-21(25)17-15-11-7-8-12-16(15)28-20(17)22-19(24)18(27-13(2)23)14-9-5-4-6-10-14/h4-6,9-10,18H,3,7-8,11-12H2,1-2H3,(H,22,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=84.3499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -5.53316  SlogP: 4.14194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1132  Sterimol/B1: 2.42704  Sterimol/B2: 3.94794  Sterimol/B3: 5.03878
  Sterimol/B4: 10.829  Sterimol/L: 15.6812 
 
 Surface and Volume Properties
  Accessible surface: 674.653  Positive charged surface: 421.293  Negative charged surface: 253.36  Volume: 373.375
  Hydrophobic surface: 566.853  Hydrophilic surface: 107.8
 
 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.