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ENAMINE-ZINC05603752

 MMsINC code: MMs01626949
Type: Neutral
Formula: C24H22FN3S
SMILES:   S=C(NCc1ccccc1)N1N=C(CC1c1ccccc1F)c1ccc(cc1)C
InChI:   InChI=1/C24H22FN3S/c1-17-11-13-19(14-12-17)22-15-23(20-9-5-6-10-21(20)25)28(27-22)24(29)26-16-18-7-3-2-4-8-18/h2-14,23H,15-16H2,1H3,(H,26,29)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=97.5019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.525 g/mol  logS: -7.35638  SlogP: 5.72182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107496  Sterimol/B1: 2.15946  Sterimol/B2: 3.76895  Sterimol/B3: 4.30737
  Sterimol/B4: 12.2918  Sterimol/L: 15.6416 
 
 Surface and Volume Properties
  Accessible surface: 698.516  Positive charged surface: 378.886  Negative charged surface: 319.631  Volume: 392.625
  Hydrophobic surface: 628.561  Hydrophilic surface: 69.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.