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ENAMINE-ZINC02635659

 MMsINC code: MMs01265396
Type: Neutral
Formula: C19H16N2O3S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NC1CC1)=O
InChI:   InChI=1/C19H16N2O3S/c22-18(20-12-7-8-12)11-24-19(23)14-10-16(17-6-3-9-25-17)21-15-5-2-1-4-13(14)15/h1-6,9-10,12H,7-8,11H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -5.09783  SlogP: 3.3987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117361  Sterimol/B1: 2.55888  Sterimol/B2: 2.78839  Sterimol/B3: 2.97471
  Sterimol/B4: 11.4143  Sterimol/L: 16.5514 
 
 Surface and Volume Properties
  Accessible surface: 622.907  Positive charged surface: 333.591  Negative charged surface: 283.781  Volume: 326.25
  Hydrophobic surface: 478.562  Hydrophilic surface: 144.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.