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IFLAB-ZINC00425749

 MMsINC code: MMs01978570
Type: Neutral
Formula: C18H21N2OS+
SMILES:   s1cccc1C1(O)N2C(=[N+](C1)c1ccccc1)CCCCC2
InChI:   InChI=1/C18H21N2OS/c21-18(16-10-7-13-22-16)14-19(15-8-3-1-4-9-15)17-11-5-2-6-12-20(17)18/h1,3-4,7-10,13,21H,2,5-6,11-12,14H2/q+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=104.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.445 g/mol  logS: -3.65827  SlogP: 3.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227224  Sterimol/B1: 2.81136  Sterimol/B2: 3.78506  Sterimol/B3: 4.64337
  Sterimol/B4: 6.85416  Sterimol/L: 14.0481 
 
 Surface and Volume Properties
  Accessible surface: 528.066  Positive charged surface: 328.266  Negative charged surface: 199.8  Volume: 305.125
  Hydrophobic surface: 480.014  Hydrophilic surface: 48.052
 
 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.