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CHEMDIV-ZINC02958819

 MMsINC code: MMs00898359
Type: Neutral
Formula: C19H18FN3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCc1ccc(F)cc1)CS(=O)(=O)C2
InChI:   InChI=1/C19H18FN3O3S2/c20-14-5-1-12(2-6-14)9-21-18(24)13-3-7-15(8-4-13)22-19-23-16-10-28(25,26)11-17(16)27-19/h1-8,16-17H,9-11H2,(H,21,24)(H,22,23)/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=80.3034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.501 g/mol  logS: -5.34744  SlogP: 2.7024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458759  Sterimol/B1: 2.92752  Sterimol/B2: 3.92163  Sterimol/B3: 4.36316
  Sterimol/B4: 4.86452  Sterimol/L: 21.2297 
 
 Surface and Volume Properties
  Accessible surface: 659.609  Positive charged surface: 340.695  Negative charged surface: 318.914  Volume: 354.625
  Hydrophobic surface: 465.835  Hydrophilic surface: 193.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.