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IFLAB-ZINC01771941

 MMsINC code: MMs01985533
Type: Neutral
Formula: C13H17INS+
SMILES:   ICCCCC[n+]1c2c(sc1C)cccc2
InChI:   InChI=1/C13H17INS/c1-11-15(10-6-2-5-9-14)12-7-3-4-8-13(12)16-11/h3-4,7-8H,2,5-6,9-10H2,1H3/q+1

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Potential Energy
Epot(MMFF94)=37.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.256 g/mol  logS: -4.34548  SlogP: 4.36892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0708233  Sterimol/B1: 2.17908  Sterimol/B2: 3.10097  Sterimol/B3: 3.98487
  Sterimol/B4: 8.0113  Sterimol/L: 15.2906 
 
 Surface and Volume Properties
  Accessible surface: 504.765  Positive charged surface: 265.948  Negative charged surface: 238.817  Volume: 266.125
  Hydrophobic surface: 492.949  Hydrophilic surface: 11.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: no related molecules available.