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ENAMINE-ZINC05015926

 MMsINC code: MMs01574718
Type: Neutral
Formula: C16H21FN4O2S
SMILES:   S(C(C(=O)NC(C)c1ccc(F)cc1)C)C1=NNC(=O)N1CCC
InChI:   InChI=1/C16H21FN4O2S/c1-4-9-21-15(23)19-20-16(21)24-11(3)14(22)18-10(2)12-5-7-13(17)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,18,22)(H,19,23)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=42.1501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.70787  SlogP: 2.9263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045809  Sterimol/B1: 2.21249  Sterimol/B2: 3.1769  Sterimol/B3: 3.91272
  Sterimol/B4: 7.43994  Sterimol/L: 18.2683 
 
 Surface and Volume Properties
  Accessible surface: 611.689  Positive charged surface: 362.674  Negative charged surface: 249.015  Volume: 324.5
  Hydrophobic surface: 402.813  Hydrophilic surface: 208.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.