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CHEMBRIDGE-ZINC01127358

 MMsINC code: MMs00666115
Type: Neutral
Formula: C19H17FN2O2S
SMILES:   S=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1ccc(F)cc1
InChI:   InChI=1/C19H17FN2O2S/c1-12-16(18(23)24-11-13-5-3-2-4-6-13)17(22-19(25)21-12)14-7-9-15(20)10-8-14/h2-10,17H,11H2,1H3,(H2,21,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=52.1255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.421 g/mol  logS: -5.79708  SlogP: 3.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139782  Sterimol/B1: 2.38011  Sterimol/B2: 2.41545  Sterimol/B3: 5.13196
  Sterimol/B4: 7.93724  Sterimol/L: 15.5633 
 
 Surface and Volume Properties
  Accessible surface: 555.763  Positive charged surface: 292.129  Negative charged surface: 263.634  Volume: 326.5
  Hydrophobic surface: 413.967  Hydrophilic surface: 141.796
 
 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.