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NCID-ZINC01648612

 MMsINC code: MMs02288754
Type: Neutral
Formula: C9H6NS2+
SMILES:   s1c2c([n+]3ccsc13)cccc2
InChI:   InChI=1/C9H6NS2/c1-2-4-8-7(3-1)10-5-6-11-9(10)12-8/h1-6H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -3.47046  SlogP: 2.7015  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.75568e-07  Sterimol/B1: 2.18369  Sterimol/B2: 2.18726  Sterimol/B3: 2.43368
  Sterimol/B4: 5.97319  Sterimol/L: 11.355 
 
 Surface and Volume Properties
  Accessible surface: 356.051  Positive charged surface: 154.507  Negative charged surface: 201.545  Volume: 167.75
  Hydrophobic surface: 339.84  Hydrophilic surface: 16.211
 
 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.