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PUBCHEM-ZINC03818629

 MMsINC code: MMs03077206
Type: Neutral
Formula: C13H20N2O5S
SMILES:   S(=O)(=O)(N(CC(C)C)CC(=O)NO)c1ccc(OC)cc1
InChI:   InChI=1/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.378 g/mol  logS: -2.16152  SlogP: 0.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129013  Sterimol/B1: 1.969  Sterimol/B2: 3.82886  Sterimol/B3: 4.6245
  Sterimol/B4: 8.08742  Sterimol/L: 15.9053 
 
 Surface and Volume Properties
  Accessible surface: 522.423  Positive charged surface: 331.2  Negative charged surface: 191.223  Volume: 283.625
  Hydrophobic surface: 308.623  Hydrophilic surface: 213.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.