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PUBCHEM-ZINC03873580

 MMsINC code: MMs03081981
Type: Neutral
Formula: C14H22N2O5S
SMILES:   S(=O)(=O)(N(C(CCC)C)CC(=O)NO)c1ccc(OC)cc1
InChI:   InChI=1/C14H22N2O5S/c1-4-5-11(2)16(10-14(17)15-18)22(19,20)13-8-6-12(21-3)7-9-13/h6-9,11,18H,4-5,10H2,1-3H3,(H,15,17)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.405 g/mol  logS: -2.80218  SlogP: 1.3799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145212  Sterimol/B1: 2.38968  Sterimol/B2: 2.54839  Sterimol/B3: 6.26876
  Sterimol/B4: 6.98748  Sterimol/L: 15.8977 
 
 Surface and Volume Properties
  Accessible surface: 531.232  Positive charged surface: 339.701  Negative charged surface: 191.531  Volume: 300
  Hydrophobic surface: 318.157  Hydrophilic surface: 213.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.