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ENAMINE-ZINC05937390

 MMsINC code: MMs01646385
Type: Neutral
Formula: C12H19NO4S
SMILES:   S(=O)(=O)(NC(COC)C)c1ccc(OCC)cc1
InChI:   InChI=1/C12H19NO4S/c1-4-17-11-5-7-12(8-6-11)18(14,15)13-10(2)9-16-3/h5-8,10,13H,4,9H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.353 g/mol  logS: -2.0703  SlogP: 1.3985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126692  Sterimol/B1: 3.19221  Sterimol/B2: 3.70394  Sterimol/B3: 4.57758
  Sterimol/B4: 6.15987  Sterimol/L: 15.3044 
 
 Surface and Volume Properties
  Accessible surface: 521.443  Positive charged surface: 360.054  Negative charged surface: 161.389  Volume: 255.625
  Hydrophobic surface: 394.282  Hydrophilic surface: 127.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.