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IFLAB-ZINC00425736

 MMsINC code: MMs01978559
Type: Neutral
Formula: C17H19N2OS+
SMILES:   s1cccc1C1(O)N2C(=[N+](C1)c1ccccc1)CCCC2
InChI:   InChI=1/C17H19N2OS/c20-17(15-9-6-12-21-15)13-18(14-7-2-1-3-8-14)16-10-4-5-11-19(16)17/h1-3,6-9,12,20H,4-5,10-11,13H2/q+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=69.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -3.4565  SlogP: 3.4469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247744  Sterimol/B1: 3.43766  Sterimol/B2: 3.97347  Sterimol/B3: 4.58264
  Sterimol/B4: 6.86188  Sterimol/L: 13.3563 
 
 Surface and Volume Properties
  Accessible surface: 513.966  Positive charged surface: 324.111  Negative charged surface: 189.856  Volume: 290.75
  Hydrophobic surface: 468.559  Hydrophilic surface: 45.407
 
 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.