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COMGENEX-ZINC04381988

 MMsINC code: MMs01135672
Type: Neutral
Formula: C19H24FN3O2S
SMILES:   S(CC(=O)N1CCC(CC1)C)c1ncc(n1Cc1cc(F)ccc1)CO
InChI:   InChI=1/C19H24FN3O2S/c1-14-5-7-22(8-6-14)18(25)13-26-19-21-10-17(12-24)23(19)11-15-3-2-4-16(20)9-15/h2-4,9-10,14,24H,5-8,11-13H2,1H3

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Potential Energy
Epot(MMFF94)=51.1658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.484 g/mol  logS: -4.82902  SlogP: 3.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684681  Sterimol/B1: 2.16301  Sterimol/B2: 5.36095  Sterimol/B3: 5.5802
  Sterimol/B4: 5.64095  Sterimol/L: 17.1482 
 
 Surface and Volume Properties
  Accessible surface: 637.086  Positive charged surface: 442.892  Negative charged surface: 194.195  Volume: 356.375
  Hydrophobic surface: 480.234  Hydrophilic surface: 156.852
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.