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PUBCHEM-ZINC04868653

 MMsINC code: MMs03180015
Type: Neutral
Formula: C15H20ClNO5S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(OCC)=O)ccc1OC
InChI:   InChI=1/C15H20ClNO5S/c1-3-22-15(18)11-5-4-8-17(10-11)23(19,20)12-6-7-14(21-2)13(16)9-12/h6-7,9,11H,3-5,8,10H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.846 g/mol  logS: -3.12735  SlogP: 2.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140031  Sterimol/B1: 2.94423  Sterimol/B2: 3.74041  Sterimol/B3: 5.25274
  Sterimol/B4: 7.9513  Sterimol/L: 14.6319 
 
 Surface and Volume Properties
  Accessible surface: 581.485  Positive charged surface: 366.016  Negative charged surface: 215.469  Volume: 314
  Hydrophobic surface: 463.439  Hydrophilic surface: 118.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.