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CHEMBRIDGE-ZINC01156809

 MMsINC code: MMs00674522
Type: Neutral
Formula: C18H14F3N3O2S
SMILES:   S(C(C(=O)Nc1ccccc1C(F)(F)F)C)c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C18H14F3N3O2S/c1-10(15(25)22-14-9-5-3-7-12(14)18(19,20)21)27-17-23-13-8-4-2-6-11(13)16(26)24-17/h2-10H,1H3,(H,22,25)(H,23,24,26)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=83.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.389 g/mol  logS: -7.08706  SlogP: 4.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207677  Sterimol/B1: 2.42674  Sterimol/B2: 3.49334  Sterimol/B3: 4.34506
  Sterimol/B4: 5.45203  Sterimol/L: 18.6884 
 
 Surface and Volume Properties
  Accessible surface: 599.045  Positive charged surface: 266.94  Negative charged surface: 326.539  Volume: 322.75
  Hydrophobic surface: 346.114  Hydrophilic surface: 252.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.