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NCID-ZINC01610001

 MMsINC code: MMs02260927
Type: Neutral
Formula: C13H16NOS+
SMILES:   s1c2c([n+](C)c1C1(OCCC1)C)cccc2
InChI:   InChI=1/C13H16NOS/c1-13(8-5-9-15-13)12-14(2)10-6-3-4-7-11(10)16-12/h3-4,6-7H,5,8-9H2,1-2H3/q+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=67.2262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -2.76722  SlogP: 3.4221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108507  Sterimol/B1: 2.45309  Sterimol/B2: 2.90045  Sterimol/B3: 5.0531
  Sterimol/B4: 5.53816  Sterimol/L: 12.8716 
 
 Surface and Volume Properties
  Accessible surface: 434.288  Positive charged surface: 293.305  Negative charged surface: 140.983  Volume: 228.625
  Hydrophobic surface: 389.23  Hydrophilic surface: 45.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.