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ENAMINE-ZINC03261470

 MMsINC code: MMs01337006
Type: Neutral
Formula: C19H21ClN2O6S2
SMILES:   Clc1ccc(cc1)CNC(=O)COC(=O)Cc1sc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C19H21ClN2O6S2/c20-15-3-1-14(2-4-15)12-21-17(23)13-28-18(24)11-16-5-6-19(29-16)30(25,26)22-7-9-27-10-8-22/h1-6H,7-13H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.97 g/mol  logS: -4.82581  SlogP: 2.09087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301151  Sterimol/B1: 2.77228  Sterimol/B2: 3.88049  Sterimol/B3: 4.61509
  Sterimol/B4: 5.6915  Sterimol/L: 24.3906 
 
 Surface and Volume Properties
  Accessible surface: 750.695  Positive charged surface: 435.604  Negative charged surface: 315.091  Volume: 397.125
  Hydrophobic surface: 587.716  Hydrophilic surface: 162.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.