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ENAMINE-ZINC02158336

 MMsINC code: MMs01248235
Type: Tautomer
Formula: C20H23NO3S
SMILES:   s1c2c(CCCC2)c(C(O)=O)c1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H23NO3S/c1-20(2,3)13-10-8-12(9-11-13)17(22)21-18-16(19(23)24)14-6-4-5-7-15(14)25-18/h8-11H,4-7H2,1-3H3,(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -6.39767  SlogP: 4.87484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258652  Sterimol/B1: 2.39004  Sterimol/B2: 3.65979  Sterimol/B3: 4.85683
  Sterimol/B4: 5.78033  Sterimol/L: 18.2864 
 
 Surface and Volume Properties
  Accessible surface: 614.294  Positive charged surface: 381.801  Negative charged surface: 232.493  Volume: 340.875
  Hydrophobic surface: 446.901  Hydrophilic surface: 167.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01248234
ENAMINE-ZINC02158336