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ENAMINE-ZINC04987363

 MMsINC code: MMs01572704
Type: Neutral
Formula: C14H14FN3O2S
SMILES:   S(C(C(=O)NC1CC1)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C14H14FN3O2S/c1-8(12(19)16-9-6-7-9)21-14-18-17-13(20-14)10-4-2-3-5-11(10)15/h2-5,8-9H,6-7H2,1H3,(H,16,19)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=54.8015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.349 g/mol  logS: -6.32219  SlogP: 2.6349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281857  Sterimol/B1: 2.43828  Sterimol/B2: 2.66885  Sterimol/B3: 4.76621
  Sterimol/B4: 5.0899  Sterimol/L: 18.9002 
 
 Surface and Volume Properties
  Accessible surface: 551.761  Positive charged surface: 296.618  Negative charged surface: 255.144  Volume: 273.5
  Hydrophobic surface: 354.64  Hydrophilic surface: 197.121
 
 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.