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KEYORGANICS-ZINC01390511

 MMsINC code: MMs02099381
Type: Neutral
Formula: C17H13F3N2O2S
SMILES:   s1c(nc(C)c1CNC(=O)c1occc1)-c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H13F3N2O2S/c1-10-14(9-21-15(23)13-3-2-8-24-13)25-16(22-10)11-4-6-12(7-5-11)17(18,19)20/h2-8H,9H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.363 g/mol  logS: -6.12863  SlogP: 5.23822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569253  Sterimol/B1: 2.44214  Sterimol/B2: 2.80988  Sterimol/B3: 4.7547
  Sterimol/B4: 7.2433  Sterimol/L: 18.8567 
 
 Surface and Volume Properties
  Accessible surface: 597.179  Positive charged surface: 259.536  Negative charged surface: 337.643  Volume: 305.25
  Hydrophobic surface: 419.113  Hydrophilic surface: 178.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.