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ENAMINE-ZINC03549652

 MMsINC code: MMs01502750
Type: Neutral
Formula: C15H16FN3O2S
SMILES:   s1ccnc1NC(=O)C(NC(=O)c1ccccc1F)C(C)C
InChI:   InChI=1/C15H16FN3O2S/c1-9(2)12(14(21)19-15-17-7-8-22-15)18-13(20)10-5-3-4-6-11(10)16/h3-9,12H,1-2H3,(H,18,20)(H,17,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -4.02454  SlogP: 2.6753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875012  Sterimol/B1: 2.10267  Sterimol/B2: 3.76036  Sterimol/B3: 5.39454
  Sterimol/B4: 6.26591  Sterimol/L: 16.485 
 
 Surface and Volume Properties
  Accessible surface: 546.962  Positive charged surface: 309.721  Negative charged surface: 237.241  Volume: 285.875
  Hydrophobic surface: 425.934  Hydrophilic surface: 121.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.