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PUBCHEM-ZINC03021174

 MMsINC code: MMs02981228
Type: Neutral
Formula: C14H21ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NCCC(=O)NCCCOCC)cc1
InChI:   InChI=1/C14H21ClN2O4S/c1-2-21-11-3-9-16-14(18)8-10-17-22(19,20)13-6-4-12(15)5-7-13/h4-7,17H,2-3,8-11H2,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.84276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.851 g/mol  logS: -2.68326  SlogP: 1.5512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314842  Sterimol/B1: 3.16934  Sterimol/B2: 4.36167  Sterimol/B3: 4.78855
  Sterimol/B4: 5.60454  Sterimol/L: 20.2657 
 
 Surface and Volume Properties
  Accessible surface: 636.565  Positive charged surface: 385.411  Negative charged surface: 251.153  Volume: 310.875
  Hydrophobic surface: 475.118  Hydrophilic surface: 161.447
 
 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.