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PUBCHEM-ZINC05112413

 MMsINC code: MMs03200867
Type: Neutral
Formula: C10H8NS+
SMILES:   s1c2c([n+](c1)CC#C)cccc2
InChI:   InChI=1/C10H8NS/c1-2-7-11-8-12-10-6-4-3-5-9(10)11/h1,3-6,8H,7H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -2.85826  SlogP: 2.08841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124915  Sterimol/B1: 2.30543  Sterimol/B2: 2.60886  Sterimol/B3: 4.28819
  Sterimol/B4: 6.2101  Sterimol/L: 10.675 
 
 Surface and Volume Properties
  Accessible surface: 374.136  Positive charged surface: 184.745  Negative charged surface: 189.391  Volume: 173.75
  Hydrophobic surface: 327.018  Hydrophilic surface: 47.118
 
 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.