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ASINEX-ZINC02346815

 MMsINC code: MMs00269720
Type: Neutral
Formula: C8H12NO3S+
SMILES:   S(O)(=O)(=O)CC[n+]1cc(ccc1)C
InChI:   InChI=1/C8H11NO3S/c1-8-3-2-4-9(7-8)5-6-13(10,11)12/h2-4,7H,5-6H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -0.17738  SlogP: -0.12898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684307  Sterimol/B1: 2.37533  Sterimol/B2: 2.89374  Sterimol/B3: 3.09502
  Sterimol/B4: 6.00762  Sterimol/L: 12.2673 
 
 Surface and Volume Properties
  Accessible surface: 395.812  Positive charged surface: 235.909  Negative charged surface: 159.904  Volume: 178.625
  Hydrophobic surface: 242.591  Hydrophilic surface: 153.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00269721
ASINEX-ZINC02346815