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PUBCHEM-ZINC02873869

 MMsINC code: MMs02949784
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(=O)(=O)(N(CC(O)=O)CC)c1ccccc1
InChI:   InChI=1/C10H13NO4S/c1-2-11(8-10(12)13)16(14,15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=27.0055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -1.62149  SlogP: 0.7818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14519  Sterimol/B1: 2.42588  Sterimol/B2: 2.55763  Sterimol/B3: 5.20734
  Sterimol/B4: 6.32137  Sterimol/L: 12.681 
 
 Surface and Volume Properties
  Accessible surface: 420.037  Positive charged surface: 227.645  Negative charged surface: 192.392  Volume: 211.375
  Hydrophobic surface: 253.755  Hydrophilic surface: 166.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02949785
PUBCHEM-ZINC02873869