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OTAVA-ZINC00271871

 MMsINC code: MMs02554937
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OC)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H19NO4S/c1-11-9-12(2)16(13(3)10-11)23(20,21)18-15-8-6-5-7-14(15)17(19)22-4/h5-10,18H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.22331  SlogP: 3.19926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319067  Sterimol/B1: 2.40785  Sterimol/B2: 3.61201  Sterimol/B3: 7.03249
  Sterimol/B4: 7.25216  Sterimol/L: 12.5736 
 
 Surface and Volume Properties
  Accessible surface: 535.327  Positive charged surface: 339.437  Negative charged surface: 195.891  Volume: 304.125
  Hydrophobic surface: 456.373  Hydrophilic surface: 78.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.