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CHEMDIV-ZINC02338377

 MMsINC code: MMs00874062
Type: Neutral
Formula: C10H13NO6S
SMILES:   S(=O)(=O)(NCCO)c1cc(C(O)=O)c(OC)cc1
InChI:   InChI=1/C10H13NO6S/c1-17-9-3-2-7(6-8(9)10(13)14)18(15,16)11-4-5-12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.281 g/mol  logS: -1.0401  SlogP: -0.336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144626  Sterimol/B1: 2.82081  Sterimol/B2: 2.84498  Sterimol/B3: 5.28019
  Sterimol/B4: 6.77875  Sterimol/L: 13.4143 
 
 Surface and Volume Properties
  Accessible surface: 475.834  Positive charged surface: 317.141  Negative charged surface: 158.693  Volume: 226
  Hydrophobic surface: 249.067  Hydrophilic surface: 226.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00874063
CHEMDIV-ZINC02338377