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ENAMINE-ZINC00948470

 MMsINC code: MMs01236507
Type: Neutral
Formula: C19H23NO4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C19H23NO4S/c1-12-10-13(2)15(4)18(14(12)3)25(23,24)20-17(19(21)22)11-16-8-6-5-7-9-16/h5-10,17,20H,11H2,1-4H3,(H,21,22)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=101.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -4.31685  SlogP: 2.89445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161108  Sterimol/B1: 2.05106  Sterimol/B2: 3.61739  Sterimol/B3: 5.48247
  Sterimol/B4: 7.67367  Sterimol/L: 15.1179 
 
 Surface and Volume Properties
  Accessible surface: 570.899  Positive charged surface: 326.119  Negative charged surface: 244.78  Volume: 338.5
  Hydrophobic surface: 460.382  Hydrophilic surface: 110.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01236508
ENAMINE-ZINC00948470