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CHEMBRIDGE-ZINC00091327

 MMsINC code: MMs00587291
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S(C)c1nc(cc(Oc2ccc(cc2)C(OC)=O)n1)C
InChI:   InChI=1/C14H14N2O3S/c1-9-8-12(16-14(15-9)20-3)19-11-6-4-10(5-7-11)13(17)18-2/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -4.69997  SlogP: 3.08582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614842  Sterimol/B1: 2.74338  Sterimol/B2: 3.3011  Sterimol/B3: 4.11777
  Sterimol/B4: 5.83649  Sterimol/L: 16.1822 
 
 Surface and Volume Properties
  Accessible surface: 523.809  Positive charged surface: 325.817  Negative charged surface: 197.992  Volume: 267
  Hydrophobic surface: 406.585  Hydrophilic surface: 117.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.