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IFLAB-ZINC04176290

 MMsINC code: MMs02026182
Type: Neutral
Formula: C16H15NO3S
SMILES:   s1c(cc(NC(=O)C2CC2)c1C(OC)=O)-c1ccccc1
InChI:   InChI=1/C16H15NO3S/c1-20-16(19)14-12(17-15(18)11-7-8-11)9-13(21-14)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -4.47941  SlogP: 3.5502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237302  Sterimol/B1: 2.44386  Sterimol/B2: 2.51405  Sterimol/B3: 3.23662
  Sterimol/B4: 10.6705  Sterimol/L: 14.4441 
 
 Surface and Volume Properties
  Accessible surface: 548.627  Positive charged surface: 318.41  Negative charged surface: 230.216  Volume: 280
  Hydrophobic surface: 439.675  Hydrophilic surface: 108.952
 
 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.