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PUBCHEM-ZINC01077532

MMsINC code: MMs02765249

Type: Neutral
Formula: C16H23ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCC1OCCC1
InChI:   InChI=1/C16H23ClN2O5S/c1-11(2)19-25(21,22)13-5-6-15(14(17)8-13)24-10-16(20)18-9-12-4-3-7-23-12/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3,(H,18,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.9784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.888 g/mol  logS: -3.52954  SlogP: 1.7007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468622  Sterimol/B1: 2.76158  Sterimol/B2: 4.15777  Sterimol/B3: 5.12491
  Sterimol/B4: 5.86884  Sterimol/L: 20.3061 
 
 Surface and Volume Properties
  Accessible surface: 653.539  Positive charged surface: 403.21  Negative charged surface: 250.329  Volume: 343.75
  Hydrophobic surface: 471.317  Hydrophilic surface: 182.222
 
 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.