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NCID-ZINC01678448

 MMsINC code: MMs02313212
Type: Neutral
Formula: C8H11NO3S
SMILES:   S(=O)(=O)(N(OC)C)c1ccccc1
InChI:   InChI=1/C8H11NO3S/c1-9(12-2)13(10,11)8-6-4-3-5-7-8/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.37143  SlogP: 0.8685  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0954834  Sterimol/B1: 2.15942  Sterimol/B2: 2.22415  Sterimol/B3: 4.26242
  Sterimol/B4: 5.62515  Sterimol/L: 11.6798 
 
 Surface and Volume Properties
  Accessible surface: 384.513  Positive charged surface: 245.037  Negative charged surface: 139.477  Volume: 180.5
  Hydrophobic surface: 335.25  Hydrophilic surface: 49.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.