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CHEMBRIDGE-ZINC01103741

 MMsINC code: MMs00660555
Type: Neutral
Formula: C19H17FN2O2S
SMILES:   S=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1ccccc1F
InChI:   InChI=1/C19H17FN2O2S/c1-12-16(18(23)24-11-13-7-3-2-4-8-13)17(22-19(25)21-12)14-9-5-6-10-15(14)20/h2-10,17H,11H2,1H3,(H2,21,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=50.4441 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: 0.144211  Sterimol/B1: 2.40947  Sterimol/B2: 2.50631  Sterimol/B3: 5.12439
  Sterimol/B4: 7.75375  Sterimol/L: 15.5574 
 
 Surface and Volume Properties
  Accessible surface: 560.661  Positive charged surface: 307.256  Negative charged surface: 253.405  Volume: 326.875
  Hydrophobic surface: 419.193  Hydrophilic surface: 141.468
 
 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.