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ENAMINE-ZINC01518735

 MMsINC code: MMs01242641
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S\1C=CN(CC(=O)c2ccc(OC)cc2)/C/1=N\C(=O)C
InChI:   InChI=1/C14H14N2O3S/c1-10(17)15-14-16(7-8-20-14)9-13(18)11-3-5-12(19-2)6-4-11/h3-8H,9H2,1-2H3/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -2.93648  SlogP: 2.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106489  Sterimol/B1: 2.31055  Sterimol/B2: 3.26165  Sterimol/B3: 3.64928
  Sterimol/B4: 6.60514  Sterimol/L: 15.4549 
 
 Surface and Volume Properties
  Accessible surface: 496.511  Positive charged surface: 271.479  Negative charged surface: 225.032  Volume: 262.25
  Hydrophobic surface: 366.33  Hydrophilic surface: 130.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.