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ENAMINE-ZINC03292641

 MMsINC code: MMs01354067
Type: Neutral
Formula: C20H20Cl2N2O5S
SMILES:   Clc1cc(Cl)ccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1
InChI:   InChI=1/C20H20Cl2N2O5S/c21-16-7-6-15(18(22)11-16)12-23-19(25)13-29-20(26)14-4-3-5-17(10-14)30(27,28)24-8-1-2-9-24/h3-7,10-11H,1-2,8-9,12-13H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.361 g/mol  logS: -5.6416  SlogP: 3.5175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343021  Sterimol/B1: 2.25038  Sterimol/B2: 2.94732  Sterimol/B3: 5.47304
  Sterimol/B4: 7.69489  Sterimol/L: 22.4542 
 
 Surface and Volume Properties
  Accessible surface: 731.084  Positive charged surface: 373.929  Negative charged surface: 357.155  Volume: 398
  Hydrophobic surface: 584.765  Hydrophilic surface: 146.319
 
 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.