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ENAMINE-ZINC00404908

 MMsINC code: MMs01229967
Type: Neutral
Formula: C10H10NS2+
SMILES:   S1CCC[n+]2c3c(sc12)cccc3
InChI:   InChI=1/C10H10NS2/c1-2-5-9-8(4-1)11-6-3-7-12-10(11)13-9/h1-2,4-5H,3,6-7H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.329 g/mol  logS: -3.91336  SlogP: 2.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384497  Sterimol/B1: 2.432  Sterimol/B2: 2.83185  Sterimol/B3: 3.06447
  Sterimol/B4: 5.9746  Sterimol/L: 12.1612 
 
 Surface and Volume Properties
  Accessible surface: 381.53  Positive charged surface: 210.049  Negative charged surface: 171.481  Volume: 190
  Hydrophobic surface: 319.082  Hydrophilic surface: 62.448
 
 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.