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PUBCHEM-ZINC03040195

 MMsINC code: MMs02984505
Type: Neutral
Formula: C8H12NO3S+
SMILES:   S(O)(=O)(=O)CC[n+]1ccc(cc1)C
InChI:   InChI=1/C8H11NO3S/c1-8-2-4-9(5-3-8)6-7-13(10,11)12/h2-5H,6-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -0.49083  SlogP: -0.12898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636971  Sterimol/B1: 2.71766  Sterimol/B2: 3.35848  Sterimol/B3: 3.62131
  Sterimol/B4: 3.62307  Sterimol/L: 13.195 
 
 Surface and Volume Properties
  Accessible surface: 399.439  Positive charged surface: 242.219  Negative charged surface: 157.22  Volume: 181.125
  Hydrophobic surface: 240.006  Hydrophilic surface: 159.433
 
 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


MMs02984506
PUBCHEM-ZINC03040195