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ASINEX-ZINC00294967

 MMsINC code: MMs00111761
Type: Neutral
Formula: C13H16NS2+
SMILES:   s1c2c([n+](CC)c1\C=C(/SC)\C)cccc2
InChI:   InChI=1/C13H16NS2/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3/h5-9H,4H2,1-3H3/q+1/b10-9-

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Potential Energy
Epot(MMFF94)=88.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.41 g/mol  logS: -3.64281  SlogP: 4.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894188  Sterimol/B1: 2.19486  Sterimol/B2: 2.57294  Sterimol/B3: 4.22904
  Sterimol/B4: 7.43203  Sterimol/L: 13.0064 
 
 Surface and Volume Properties
  Accessible surface: 466.768  Positive charged surface: 279.032  Negative charged surface: 187.737  Volume: 248.25
  Hydrophobic surface: 405.059  Hydrophilic surface: 61.709
 
 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.