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ENAMINE-ZINC00528765

 MMsINC code: MMs01232635
Type: Tautomer
Formula: C15H15NO3S
SMILES:   s1c(NC(=O)c2ccccc2C)c(cc1CC)C(O)=O
InChI:   InChI=1/C15H15NO3S/c1-3-10-8-12(15(18)19)14(20-10)16-13(17)11-7-5-4-6-9(11)2/h4-8H,3H2,1-2H3,(H,16,17)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -4.27836  SlogP: 3.56939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235039  Sterimol/B1: 2.03559  Sterimol/B2: 2.94959  Sterimol/B3: 3.43477
  Sterimol/B4: 7.61193  Sterimol/L: 15.4179 
 
 Surface and Volume Properties
  Accessible surface: 514.278  Positive charged surface: 305.24  Negative charged surface: 209.039  Volume: 268.25
  Hydrophobic surface: 381.919  Hydrophilic surface: 132.359
 
 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:


MMs01232634
ENAMINE-ZINC00528765