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CHEMDIV-ZINC04931252

 MMsINC code: MMs00970089
Type: Neutral
Formula: C15H17FN4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1F)c1nc[nH]c1
InChI:   InChI=1/C15H17FN4O3S/c16-12-5-1-2-6-13(12)19-15(21)11-4-3-7-20(9-11)24(22,23)14-8-17-10-18-14/h1-2,5-6,8,10-11H,3-4,7,9H2,(H,17,18)(H,19,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=73.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -2.81419  SlogP: 1.5882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1258  Sterimol/B1: 3.4536  Sterimol/B2: 3.58132  Sterimol/B3: 5.02159
  Sterimol/B4: 6.09767  Sterimol/L: 15.5099 
 
 Surface and Volume Properties
  Accessible surface: 550.815  Positive charged surface: 339.397  Negative charged surface: 211.418  Volume: 298.375
  Hydrophobic surface: 404.795  Hydrophilic surface: 146.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.