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ENAMINE-ZINC04987287

 MMsINC code: MMs01572680
Type: Neutral
Formula: C16H18FN3O2S
SMILES:   S(C(C(=O)NC1CCCC1)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C16H18FN3O2S/c1-10(14(21)18-11-6-2-3-7-11)23-16-20-19-15(22-16)12-8-4-5-9-13(12)17/h4-5,8-11H,2-3,6-7H2,1H3,(H,18,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -6.72573  SlogP: 3.4151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325611  Sterimol/B1: 2.39293  Sterimol/B2: 2.98934  Sterimol/B3: 4.49697
  Sterimol/B4: 5.06004  Sterimol/L: 19.7338 
 
 Surface and Volume Properties
  Accessible surface: 581.333  Positive charged surface: 334.186  Negative charged surface: 247.148  Volume: 301.625
  Hydrophobic surface: 434.805  Hydrophilic surface: 146.528
 
 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: no related molecules available.