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PUBCHEM-ZINC00667219

 MMsINC code: MMs02723548
Type: Neutral
Formula: C17H25ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCC1OCCC1
InChI:   InChI=1/C17H25ClN2O5S/c1-12(2)9-20-26(22,23)14-5-6-16(15(18)8-14)25-11-17(21)19-10-13-4-3-7-24-13/h5-6,8,12-13,20H,3-4,7,9-11H2,1-2H3,(H,19,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.915 g/mol  logS: -3.60587  SlogP: 1.9483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488496  Sterimol/B1: 2.31069  Sterimol/B2: 3.85568  Sterimol/B3: 5.55386
  Sterimol/B4: 7.02847  Sterimol/L: 20.1934 
 
 Surface and Volume Properties
  Accessible surface: 692.526  Positive charged surface: 433.763  Negative charged surface: 258.764  Volume: 361.375
  Hydrophobic surface: 510.349  Hydrophilic surface: 182.177
 
 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.