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CHEMDIV-ZINC06771961

 MMsINC code: MMs01019554
Type: Neutral
Formula: C18H20FN3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCOCC)-c1ccccc1F)C
InChI:   InChI=1/C18H20FN3O2S/c1-3-24-10-6-9-20-17(23)15-11-13-16(21-22(2)18(13)25-15)12-7-4-5-8-14(12)19/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=74.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.441 g/mol  logS: -5.64069  SlogP: 3.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00719024  Sterimol/B1: 2.38588  Sterimol/B2: 2.45352  Sterimol/B3: 5.71542
  Sterimol/B4: 5.75452  Sterimol/L: 21.6216 
 
 Surface and Volume Properties
  Accessible surface: 650.973  Positive charged surface: 417.465  Negative charged surface: 227.546  Volume: 335.125
  Hydrophobic surface: 556.29  Hydrophilic surface: 94.683
 
 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.