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PUBCHEM-ZINC00983060

 MMsINC code: MMs02748985
Type: Neutral
Formula: C16H21ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)NCC(=O)N2CCC(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C16H21ClN2O5S/c1-2-24-16(21)12-7-9-19(10-8-12)15(20)11-18-25(22,23)14-5-3-13(17)4-6-14/h3-6,12,18H,2,7-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.872 g/mol  logS: -3.06797  SlogP: 1.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681269  Sterimol/B1: 3.35387  Sterimol/B2: 4.09003  Sterimol/B3: 4.13876
  Sterimol/B4: 7.89503  Sterimol/L: 15.9869 
 
 Surface and Volume Properties
  Accessible surface: 640.864  Positive charged surface: 367.55  Negative charged surface: 273.315  Volume: 335.125
  Hydrophobic surface: 469.44  Hydrophilic surface: 171.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.