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IBS-ZINC06760247

 MMsINC code: MMs01970727
Type: Neutral
Formula: C18H16F3N3O2S
SMILES:   s1cccc1C(=O)NC1(N=C(N(CCC)C1=O)c1ccccc1)C(F)(F)F
InChI:   InChI=1/C18H16F3N3O2S/c1-2-10-24-14(12-7-4-3-5-8-12)22-17(16(24)26,18(19,20)21)23-15(25)13-9-6-11-27-13/h3-9,11H,2,10H2,1H3,(H,23,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=98.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.405 g/mol  logS: -5.47101  SlogP: 3.8554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166206  Sterimol/B1: 2.3025  Sterimol/B2: 3.4095  Sterimol/B3: 6.00314
  Sterimol/B4: 8.09917  Sterimol/L: 16.286 
 
 Surface and Volume Properties
  Accessible surface: 603.638  Positive charged surface: 274.243  Negative charged surface: 329.395  Volume: 331.875
  Hydrophobic surface: 439.742  Hydrophilic surface: 163.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.