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PUBCHEM-ZINC02879445

 MMsINC code: MMs02951781
Type: Neutral
Formula: C12H17NO5S
SMILES:   S(=O)(=O)(NC(C)C)c1cc(C)c(OCC(O)=O)cc1
InChI:   InChI=1/C12H17NO5S/c1-8(2)13-19(16,17)10-4-5-11(9(3)6-10)18-7-12(14)15/h4-6,8,13H,7H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.336 g/mol  logS: -2.08397  SlogP: 1.14512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103663  Sterimol/B1: 2.1302  Sterimol/B2: 3.21616  Sterimol/B3: 4.8706
  Sterimol/B4: 6.82953  Sterimol/L: 15.0964 
 
 Surface and Volume Properties
  Accessible surface: 511.164  Positive charged surface: 302.849  Negative charged surface: 208.315  Volume: 254.125
  Hydrophobic surface: 287.865  Hydrophilic surface: 223.299
 
 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


MMs02951782
PUBCHEM-ZINC02879445