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CHEMBRIDGE-ZINC00681813

 MMsINC code: MMs00640164
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-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8129 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: 0.105404  Sterimol/B1: 2.22759  Sterimol/B2: 2.64803  Sterimol/B3: 4.61124
  Sterimol/B4: 10.1248  Sterimol/L: 16.8194 
 
 Surface and Volume Properties
  Accessible surface: 600.946  Positive charged surface: 349.286  Negative charged surface: 251.66  Volume: 333.625
  Hydrophobic surface: 483.476  Hydrophilic surface: 117.47
 
 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.