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CHEMBRIDGE-ZINC00681812

 MMsINC code: MMs00640163
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1c(ccc1C)C1NC(=O)NC(C)=C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C19H20N2O3S/c1-12-8-9-15(25-12)17-16(13(2)20-19(23)21-17)18(22)24-11-10-14-6-4-3-5-7-14/h3-9,17H,10-11H2,1-2H3,(H2,20,21,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=41.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.46699  SlogP: 3.56579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990147  Sterimol/B1: 2.1992  Sterimol/B2: 3.02145  Sterimol/B3: 4.53795
  Sterimol/B4: 10.0666  Sterimol/L: 16.7668 
 
 Surface and Volume Properties
  Accessible surface: 601.058  Positive charged surface: 349.599  Negative charged surface: 251.459  Volume: 334.875
  Hydrophobic surface: 484.972  Hydrophilic surface: 116.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.