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OAKWOOD-ZINC02528660

 MMsINC code: MMs02544487
Type: Neutral
Formula: C13H13NO2S
SMILES:   s1c(-c2ccccc2)c(C)c(N)c1C(OC)=O
InChI:   InChI=1/C13H13NO2S/c1-8-10(14)12(13(15)16-2)17-11(8)9-6-4-3-5-7-9/h3-7H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -3.84981  SlogP: 3.09232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041136  Sterimol/B1: 2.21131  Sterimol/B2: 2.39245  Sterimol/B3: 3.33834
  Sterimol/B4: 6.4703  Sterimol/L: 14.48 
 
 Surface and Volume Properties
  Accessible surface: 457.745  Positive charged surface: 279.045  Negative charged surface: 178.699  Volume: 232.5
  Hydrophobic surface: 378.552  Hydrophilic surface: 79.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.