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AURORAFEINCHEMIE-ZINC02639868

 MMsINC code: MMs00455286
Type: Neutral
Formula: C20H23NO4S
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)C(C)(C)C)=O
InChI:   InChI=1/C20H23NO4S/c1-20(2,3)17(22)13-25-19(24)15(12-14-8-5-4-6-9-14)21-18(23)16-10-7-11-26-16/h4-11,15H,12-13H2,1-3H3,(H,21,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=87.0844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.473 g/mol  logS: -4.51924  SlogP: 3.24757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524983  Sterimol/B1: 3.52196  Sterimol/B2: 3.85638  Sterimol/B3: 5.61737
  Sterimol/B4: 7.46073  Sterimol/L: 16.3443 
 
 Surface and Volume Properties
  Accessible surface: 656.448  Positive charged surface: 365.555  Negative charged surface: 290.893  Volume: 358.25
  Hydrophobic surface: 520.647  Hydrophilic surface: 135.801
 
 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.