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IFLAB-ZINC02966263

 MMsINC code: MMs02004013
Type: Neutral
Formula: C19H23N2OS+
SMILES:   s1cccc1C1(O)N2C(=[N+](C1)c1cccc(C)c1C)CCCC2
InChI:   InChI=1/C19H23N2OS/c1-14-7-5-8-16(15(14)2)20-13-19(22,17-9-6-12-23-17)21-11-4-3-10-18(20)21/h5-9,12,22H,3-4,10-11,13H2,1-2H3/q+1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=87.4525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.09089  SlogP: 4.06374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249114  Sterimol/B1: 2.63527  Sterimol/B2: 3.82959  Sterimol/B3: 5.33014
  Sterimol/B4: 7.04997  Sterimol/L: 12.7505 
 
 Surface and Volume Properties
  Accessible surface: 542.787  Positive charged surface: 354.508  Negative charged surface: 188.279  Volume: 327.375
  Hydrophobic surface: 496.291  Hydrophilic surface: 46.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.