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NCID-ZINC04680366

 MMsINC code: MMs02392598
Type: Neutral
Formula: C10H13NO5S
SMILES:   S(=O)(=O)(N(CC(O)=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C10H13NO5S/c1-11(7-10(12)13)17(14,15)9-5-3-8(16-2)4-6-9/h3-6H,7H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=39.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.282 g/mol  logS: -1.34466  SlogP: 0.4003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712832  Sterimol/B1: 2.20506  Sterimol/B2: 2.68812  Sterimol/B3: 4.41207
  Sterimol/B4: 6.17371  Sterimol/L: 14.9148 
 
 Surface and Volume Properties
  Accessible surface: 448.962  Positive charged surface: 288.03  Negative charged surface: 160.932  Volume: 222
  Hydrophobic surface: 292.079  Hydrophilic surface: 156.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02392599
NCID-ZINC04680366