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ASINEX-ZINC04967747

 MMsINC code: MMs00416622
Type: Neutral
Formula: C18H22FN3O2S
SMILES:   s1c(C)c(nc1NC(=O)CN1CCC(O)(CC1)c1ccc(F)cc1)C
InChI:   InChI=1/C18H22FN3O2S/c1-12-13(2)25-17(20-12)21-16(23)11-22-9-7-18(24,8-10-22)14-3-5-15(19)6-4-14/h3-6,24H,7-11H2,1-2H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=84.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -3.99573  SlogP: 3.13264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519124  Sterimol/B1: 1.969  Sterimol/B2: 3.78117  Sterimol/B3: 3.78737
  Sterimol/B4: 6.9002  Sterimol/L: 18.981 
 
 Surface and Volume Properties
  Accessible surface: 615.625  Positive charged surface: 385.928  Negative charged surface: 229.697  Volume: 335.875
  Hydrophobic surface: 530.343  Hydrophilic surface: 85.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00416623
ASINEX-ZINC04967747