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PUBCHEM-ZINC06757269

MMsINC code: MMs03852941

Type: Neutral
Formula: C16H26N2O5S
SMILES:   S(=O)(=O)(NC(C(=O)N(CCC)CCC)CO)c1ccc(OC)cc1
InChI:   InChI=1/C16H26N2O5S/c1-4-10-18(11-5-2)16(20)15(12-19)17-24(21,22)14-8-6-13(23-3)7-9-14/h6-9,15,17,19H,4-5,10-12H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.459 g/mol  logS: -2.19524  SlogP: 0.983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223883  Sterimol/B1: 2.78336  Sterimol/B2: 3.17518  Sterimol/B3: 6.2019
  Sterimol/B4: 7.5811  Sterimol/L: 14.9311 
 
 Surface and Volume Properties
  Accessible surface: 591.236  Positive charged surface: 397.322  Negative charged surface: 193.914  Volume: 339.25
  Hydrophobic surface: 403.555  Hydrophilic surface: 187.681
 
 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.