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COMGENEX-ZINC05097296

 MMsINC code: MMs01175059
Type: Neutral
Formula: C19H22F3N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc(ccc1)C(F)(F)F)CCCCC)C
InChI:   InChI=1/C19H22F3N3O2S/c1-3-4-5-9-25(12-16(26)24-18-23-11-13(2)28-18)17(27)14-7-6-8-15(10-14)19(20,21)22/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=91.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.464 g/mol  logS: -5.82218  SlogP: 5.05292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568056  Sterimol/B1: 2.91049  Sterimol/B2: 3.59348  Sterimol/B3: 3.69326
  Sterimol/B4: 11.3612  Sterimol/L: 17.7253 
 
 Surface and Volume Properties
  Accessible surface: 682.622  Positive charged surface: 376.351  Negative charged surface: 306.27  Volume: 363
  Hydrophobic surface: 474.467  Hydrophilic surface: 208.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.