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ASINEX-ZINC00905301

 MMsINC code: MMs00214606
Type: Neutral
Formula: C18H19FN4O2S
SMILES:   S(CC(=O)NC(C)(C)C)c1nnc(n1-c1ccc(F)cc1)-c1occc1
InChI:   InChI=1/C18H19FN4O2S/c1-18(2,3)20-15(24)11-26-17-22-21-16(14-5-4-10-25-14)23(17)13-8-6-12(19)7-9-13/h4-10H,11H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=88.2628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -7.02668  SlogP: 3.6732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420787  Sterimol/B1: 2.34002  Sterimol/B2: 4.90303  Sterimol/B3: 5.60618
  Sterimol/B4: 5.93579  Sterimol/L: 18.0943 
 
 Surface and Volume Properties
  Accessible surface: 624.361  Positive charged surface: 348.157  Negative charged surface: 276.204  Volume: 341.625
  Hydrophobic surface: 475.133  Hydrophilic surface: 149.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.