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IFLAB-ZINC02966099

 MMsINC code: MMs02003925
Type: Neutral
Formula: C17H19N2OS2+
SMILES:   s1cccc1C1(O)N2CCCSC2=[N+](C1)c1ccccc1C
InChI:   InChI=1/C17H19N2OS2/c1-13-6-2-3-7-14(13)18-12-17(20,15-8-4-10-21-15)19-9-5-11-22-16(18)19/h2-4,6-8,10,20H,5,9,11-12H2,1H3/q+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=60.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -4.58112  SlogP: 3.66582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249692  Sterimol/B1: 2.46392  Sterimol/B2: 3.25762  Sterimol/B3: 5.56586
  Sterimol/B4: 7.54601  Sterimol/L: 13.1615 
 
 Surface and Volume Properties
  Accessible surface: 522.778  Positive charged surface: 327.325  Negative charged surface: 195.453  Volume: 311.875
  Hydrophobic surface: 450.677  Hydrophilic surface: 72.101
 
 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.