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PUBCHEM-ZINC06192155

 MMsINC code: MMs03592161
Type: Neutral
Formula: C18H17N2O2S2+
SMILES:   s1cccc1S(=O)(=O)N\C(=[N+](\C)/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C18H16N2O2S2/c1-20(16-11-6-3-7-12-16)18(15-9-4-2-5-10-15)19-24(21,22)17-13-8-14-23-17/h2-14H,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -5.33122  SlogP: 3.4472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358311  Sterimol/B1: 2.25205  Sterimol/B2: 3.17376  Sterimol/B3: 6.02919
  Sterimol/B4: 8.41545  Sterimol/L: 12.8471 
 
 Surface and Volume Properties
  Accessible surface: 545.51  Positive charged surface: 303.242  Negative charged surface: 242.268  Volume: 325
  Hydrophobic surface: 454.035  Hydrophilic surface: 91.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.