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CHEMBLOCK-ZINC00053150

 MMsINC code: MMs00490152
Type: Neutral
Formula: C9H8NS2+
SMILES:   S1CC[n+]2c3c(sc12)cccc3
InChI:   InChI=1/C9H8NS2/c1-2-4-8-7(3-1)10-5-6-11-9(10)12-8/h1-4H,5-6H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.302 g/mol  logS: -3.71159  SlogP: 2.5609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024558  Sterimol/B1: 2.38096  Sterimol/B2: 2.38314  Sterimol/B3: 2.45274
  Sterimol/B4: 6.0639  Sterimol/L: 11.2173 
 
 Surface and Volume Properties
  Accessible surface: 360.612  Positive charged surface: 190.06  Negative charged surface: 170.552  Volume: 172.75
  Hydrophobic surface: 289.332  Hydrophilic surface: 71.28
 
 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.