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ENAMINE-ZINC03384296

 MMsINC code: MMs01409218
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1ccc(C)c1C(OCC(=O)NCc1ccccc1)=O
InChI:   InChI=1/C15H15NO3S/c1-11-7-8-20-14(11)15(18)19-10-13(17)16-9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -3.67422  SlogP: 2.79612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356399  Sterimol/B1: 1.969  Sterimol/B2: 3.6187  Sterimol/B3: 3.6192
  Sterimol/B4: 6.07112  Sterimol/L: 18.1529 
 
 Surface and Volume Properties
  Accessible surface: 549.904  Positive charged surface: 303.5  Negative charged surface: 246.404  Volume: 273
  Hydrophobic surface: 461.567  Hydrophilic surface: 88.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.