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AURORAFEINCHEMIE-ZINC06779894

 MMsINC code: MMs00481537
Type: Neutral
Formula: C19H21FN2OS
SMILES:   S1C(CN=C1N(C(C)c1ccccc1)Cc1ccc(F)cc1)CO
InChI:   InChI=1/C19H21FN2OS/c1-14(16-5-3-2-4-6-16)22(19-21-11-18(13-23)24-19)12-15-7-9-17(20)10-8-15/h2-10,14,18,23H,11-13H2,1H3/t14-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=70.0204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.454 g/mol  logS: -4.90402  SlogP: 4.2145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164513  Sterimol/B1: 2.51497  Sterimol/B2: 3.15003  Sterimol/B3: 5.27791
  Sterimol/B4: 7.96386  Sterimol/L: 14.7118 
 
 Surface and Volume Properties
  Accessible surface: 563.102  Positive charged surface: 360.197  Negative charged surface: 202.905  Volume: 330
  Hydrophobic surface: 485.939  Hydrophilic surface: 77.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.