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PUBCHEM-ZINC03729461

 MMsINC code: MMs03060378
Type: Neutral
Formula: C19H18F3N3S
SMILES:   s1c2c(nc1C(N1CCNCC1)c1ccc(cc1)C(F)(F)F)cccc2
InChI:   InChI=1/C19H18F3N3S/c20-19(21,22)14-7-5-13(6-8-14)17(25-11-9-23-10-12-25)18-24-15-3-1-2-4-16(15)26-18/h1-8,17,23H,9-12H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=111.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.434 g/mol  logS: -4.51349  SlogP: 4.7167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151488  Sterimol/B1: 3.46888  Sterimol/B2: 4.56082  Sterimol/B3: 4.9692
  Sterimol/B4: 7.97058  Sterimol/L: 14.2672 
 
 Surface and Volume Properties
  Accessible surface: 595.405  Positive charged surface: 330.844  Negative charged surface: 264.561  Volume: 330.75
  Hydrophobic surface: 441.787  Hydrophilic surface: 153.618
 
 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


MMs03060379
PUBCHEM-ZINC03729461