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PUBCHEM-ZINC03687788

 MMsINC code: MMs03042288
Type: Neutral
Formula: C19H18FN3S
SMILES:   s1c2c(nc1-c1[nH]c3c(cccc3F)c1CCCCN)cccc2
InChI:   InChI=1/C19H18FN3S/c20-14-8-5-7-12-13(6-3-4-11-21)18(23-17(12)14)19-22-15-9-1-2-10-16(15)24-19/h1-2,5,7-10,23H,3-4,6,11,21H2

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Potential Energy
Epot(MMFF94)=53.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.438 g/mol  logS: -5.43926  SlogP: 4.86507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468099  Sterimol/B1: 2.80047  Sterimol/B2: 3.40501  Sterimol/B3: 4.89602
  Sterimol/B4: 8.97313  Sterimol/L: 15.6286 
 
 Surface and Volume Properties
  Accessible surface: 593.719  Positive charged surface: 356.774  Negative charged surface: 232.192  Volume: 319.75
  Hydrophobic surface: 481.448  Hydrophilic surface: 112.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03042289
PUBCHEM-ZINC03687788