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NCID-ZINC01704264

 MMsINC code: MMs02333094
Type: Neutral
Formula: C7H9NO3S
SMILES:   S(=O)(=O)(NOC)c1ccccc1
InChI:   InChI=1/C7H9NO3S/c1-11-8-12(9,10)7-5-3-2-4-6-7/h2-6,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.219 g/mol  logS: -1.76006  SlogP: 0.5263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176882  Sterimol/B1: 2.4976  Sterimol/B2: 2.88477  Sterimol/B3: 4.98298
  Sterimol/B4: 5.33136  Sterimol/L: 11.2329 
 
 Surface and Volume Properties
  Accessible surface: 373.481  Positive charged surface: 215.874  Negative charged surface: 157.607  Volume: 161.75
  Hydrophobic surface: 284.797  Hydrophilic surface: 88.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.