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ENAMINE-ZINC00470449

 MMsINC code: MMs01231107
Type: Neutral
Formula: C11H15NO5S
SMILES:   S(=O)(=O)(NC(C)C)c1ccc(OCC(O)=O)cc1
InChI:   InChI=1/C11H15NO5S/c1-8(2)12-18(15,16)10-5-3-9(4-6-10)17-7-11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -1.9235  SlogP: 0.8367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932228  Sterimol/B1: 2.57417  Sterimol/B2: 3.35437  Sterimol/B3: 4.37588
  Sterimol/B4: 6.04636  Sterimol/L: 15.1662 
 
 Surface and Volume Properties
  Accessible surface: 486.211  Positive charged surface: 276.399  Negative charged surface: 209.813  Volume: 238.875
  Hydrophobic surface: 253.489  Hydrophilic surface: 232.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01231108
ENAMINE-ZINC00470449