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ENAMINE-ZINC04987372

 MMsINC code: MMs01572706
Type: Neutral
Formula: C17H13F2N3O2S
SMILES:   S(C(C(=O)Nc1ccc(F)cc1)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C17H13F2N3O2S/c1-10(15(23)20-12-8-6-11(18)7-9-12)25-17-22-21-16(24-17)13-4-2-3-5-14(13)19/h2-10H,1H3,(H,20,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=76.9418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.372 g/mol  logS: -7.88865  SlogP: 4.1341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120562  Sterimol/B1: 2.32597  Sterimol/B2: 2.45609  Sterimol/B3: 3.6613
  Sterimol/B4: 5.47267  Sterimol/L: 20.7361 
 
 Surface and Volume Properties
  Accessible surface: 597.599  Positive charged surface: 288.653  Negative charged surface: 308.946  Volume: 308.625
  Hydrophobic surface: 448.593  Hydrophilic surface: 149.006
 
 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.