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IFLAB-ZINC02966454

 MMsINC code: MMs02004114
Type: Neutral
Formula: C18H21N2OS+
SMILES:   s1cccc1C1(O)N2C(=[N+](C1)c1ccccc1C)CCCC2
InChI:   InChI=1/C18H21N2OS/c1-14-7-2-3-8-15(14)19-13-18(21,16-9-6-12-22-16)20-11-5-4-10-17(19)20/h2-3,6-9,12,21H,4-5,10-11,13H2,1H3/q+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=75.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.445 g/mol  logS: -3.61697  SlogP: 3.75532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267193  Sterimol/B1: 2.37541  Sterimol/B2: 5.00946  Sterimol/B3: 5.07342
  Sterimol/B4: 5.77546  Sterimol/L: 13.3918 
 
 Surface and Volume Properties
  Accessible surface: 523.187  Positive charged surface: 328.722  Negative charged surface: 194.465  Volume: 308.875
  Hydrophobic surface: 478.838  Hydrophilic surface: 44.349
 
 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.