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PUBCHEM-ZINC05074039

 MMsINC code: MMs03197533
Type: Neutral
Formula: C18H18F3N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(ccc1)C(F)(F)F)CC1OCCC1
InChI:   InChI=1/C18H18F3N3O3S/c19-18(20,21)13-4-1-3-12(9-13)16(26)24(10-14-5-2-7-27-14)11-15(25)23-17-22-6-8-28-17/h1,3-4,6,8-9,14H,2,5,7,10-11H2,(H,22,23,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=114.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.42 g/mol  logS: -4.64439  SlogP: 3.7333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106967  Sterimol/B1: 3.90932  Sterimol/B2: 3.92475  Sterimol/B3: 5.47277
  Sterimol/B4: 8.46163  Sterimol/L: 15.0479 
 
 Surface and Volume Properties
  Accessible surface: 632.336  Positive charged surface: 348.447  Negative charged surface: 283.889  Volume: 343.875
  Hydrophobic surface: 436.096  Hydrophilic surface: 196.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.