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IFLAB-ZINC04275684

 MMsINC code: MMs02034356
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)CCc1ccccc1
InChI:   InChI=1/C15H15NO3S/c1-19-15(18)12-9-10-20-14(12)16-13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -3.645  SlogP: 3.10597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467363  Sterimol/B1: 1.969  Sterimol/B2: 3.61666  Sterimol/B3: 3.62002
  Sterimol/B4: 7.9512  Sterimol/L: 16.3889 
 
 Surface and Volume Properties
  Accessible surface: 541.505  Positive charged surface: 325.678  Negative charged surface: 215.826  Volume: 273.625
  Hydrophobic surface: 472.365  Hydrophilic surface: 69.14
 
 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.