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PUBCHEM-ZINC00479284

 MMsINC code: MMs02689094
Type: Neutral
Formula: C9H11NO5S
SMILES:   S(=O)(=O)(N)c1ccc(OCC(OC)=O)cc1
InChI:   InChI=1/C9H11NO5S/c1-14-9(11)6-15-7-2-4-8(5-3-7)16(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -2.07004  SlogP: -0.1142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.031281  Sterimol/B1: 2.94804  Sterimol/B2: 3.09176  Sterimol/B3: 3.25326
  Sterimol/B4: 4.35153  Sterimol/L: 15.2637 
 
 Surface and Volume Properties
  Accessible surface: 449.935  Positive charged surface: 271.231  Negative charged surface: 178.704  Volume: 202.25
  Hydrophobic surface: 262.634  Hydrophilic surface: 187.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02689095
PUBCHEM-ZINC00479284