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IFLAB-ZINC03912331

 MMsINC code: MMs02006975
Type: Neutral
Formula: C18H21N2OS2+
SMILES:   s1cccc1C1(O)N2CCCSC2=[N+](C1)c1cccc(C)c1C
InChI:   InChI=1/C18H21N2OS2/c1-13-6-3-7-15(14(13)2)19-12-18(21,16-8-4-10-22-16)20-9-5-11-23-17(19)20/h3-4,6-8,10,21H,5,9,11-12H2,1-2H3/q+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=70.5276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.511 g/mol  logS: -5.05504  SlogP: 3.97424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23082  Sterimol/B1: 2.67627  Sterimol/B2: 4.33049  Sterimol/B3: 5.24754
  Sterimol/B4: 6.99432  Sterimol/L: 12.4139 
 
 Surface and Volume Properties
  Accessible surface: 549.207  Positive charged surface: 346.395  Negative charged surface: 202.811  Volume: 326
  Hydrophobic surface: 477.395  Hydrophilic surface: 71.812
 
 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.