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ENAMINE-ZINC03207401

 MMsINC code: MMs01306495
Type: Neutral
Formula: C19H17F3N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCC(CC1)C(=O)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H17F3N4O3S2/c20-19(21,22)13-3-1-4-14(11-13)23-18(27)12-7-9-26(10-8-12)31(28,29)16-6-2-5-15-17(16)25-30-24-15/h1-6,11-12H,7-10H2,(H,23,27)

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Potential Energy
Epot(MMFF94)=80.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.496 g/mol  logS: -5.17003  SlogP: 4.061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657499  Sterimol/B1: 2.51961  Sterimol/B2: 4.00715  Sterimol/B3: 5.2447
  Sterimol/B4: 5.89741  Sterimol/L: 19.2358 
 
 Surface and Volume Properties
  Accessible surface: 651.748  Positive charged surface: 342.858  Negative charged surface: 308.89  Volume: 369.875
  Hydrophobic surface: 367.593  Hydrophilic surface: 284.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.