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ENAMINE-ZINC00038228

MMsINC code: MMs01222163

Type: Neutral
Formula: C15H11NO2S
SMILES:   s1c2c(nc1-c1ccccc1)cc(cc2)CC(O)=O
InChI:   InChI=1/C15H11NO2S/c17-14(18)9-10-6-7-13-12(8-10)16-15(19-13)11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.324 g/mol  logS: -4.78652  SlogP: 3.59037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241047  Sterimol/B1: 2.91272  Sterimol/B2: 3.30339  Sterimol/B3: 3.47145
  Sterimol/B4: 5.5174  Sterimol/L: 16.0247 
 
 Surface and Volume Properties
  Accessible surface: 487.871  Positive charged surface: 262.659  Negative charged surface: 225.212  Volume: 246.625
  Hydrophobic surface: 370.205  Hydrophilic surface: 117.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01222164
ENAMINE-ZINC00038228