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KEYORGANICS-ZINC01389671

 MMsINC code: MMs02098717
Type: Neutral
Formula: C18H14F3NOS
SMILES:   S(c1ccc(OC)cc1)c1nc2c(cccc2C)c(c1)C(F)(F)F
InChI:   InChI=1/C18H14F3NOS/c1-11-4-3-5-14-15(18(19,20)21)10-16(22-17(11)14)24-13-8-6-12(23-2)7-9-13/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.376 g/mol  logS: -6.39734  SlogP: 6.03332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791541  Sterimol/B1: 3.13383  Sterimol/B2: 3.54752  Sterimol/B3: 3.76674
  Sterimol/B4: 7.39196  Sterimol/L: 15.0136 
 
 Surface and Volume Properties
  Accessible surface: 543.282  Positive charged surface: 272.397  Negative charged surface: 265.257  Volume: 304.375
  Hydrophobic surface: 390.331  Hydrophilic surface: 152.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.