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NCID-ZINC01730024

 MMsINC code: MMs02353082
Type: Neutral
Formula: C17H22N2S+2
SMILES:   s1c2c([n+](C)c1\C=C\C=C\[NH+]1CCCCC1)cccc2
InChI:   InChI=1/C17H21N2S/c1-18-15-9-3-4-10-16(15)20-17(18)11-5-8-14-19-12-6-2-7-13-19/h3-5,8-11,14H,2,6-7,12-13H2,1H3/q+1/p+1

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Potential Energy
Epot(MMFF94)=55.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.443 g/mol  logS: -3.15103  SlogP: 2.6807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278506  Sterimol/B1: 1.969  Sterimol/B2: 3.05339  Sterimol/B3: 3.70135
  Sterimol/B4: 6.86873  Sterimol/L: 18.6376 
 
 Surface and Volume Properties
  Accessible surface: 573.663  Positive charged surface: 411.964  Negative charged surface: 161.699  Volume: 301.25
  Hydrophobic surface: 515.203  Hydrophilic surface: 58.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs02353083
NCID-ZINC01730024