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PUBCHEM-ZINC04689614

 MMsINC code: MMs03157086
Type: Neutral
Formula: C12H18N2O4S
SMILES:   S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)NC)cc1
InChI:   InChI=1/C12H18N2O4S/c1-9(2)14-19(16,17)11-6-4-10(5-7-11)18-8-12(15)13-3/h4-7,9,14H,8H2,1-3H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.352 g/mol  logS: -2.10023  SlogP: 0.4981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648437  Sterimol/B1: 2.56645  Sterimol/B2: 3.37198  Sterimol/B3: 4.35866
  Sterimol/B4: 6.19627  Sterimol/L: 16.4023 
 
 Surface and Volume Properties
  Accessible surface: 522.515  Positive charged surface: 341.896  Negative charged surface: 180.619  Volume: 258.625
  Hydrophobic surface: 339.257  Hydrophilic surface: 183.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.