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KEYORGANICS-ZINC01391739

 MMsINC code: MMs02100169
Type: Neutral
Formula: C14H17ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(OCC)=O)cc1
InChI:   InChI=1/C14H17ClN2O5S/c1-2-22-13(18)9-12-14(19)16-7-8-17(12)23(20,21)11-5-3-10(15)4-6-11/h3-6,12H,2,7-9H2,1H3,(H,16,19)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.818 g/mol  logS: -2.97144  SlogP: 0.7823  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0976492  Sterimol/B1: 4.15201  Sterimol/B2: 4.22175  Sterimol/B3: 4.36138
  Sterimol/B4: 5.39866  Sterimol/L: 17.5664 
 
 Surface and Volume Properties
  Accessible surface: 562.893  Positive charged surface: 315.019  Negative charged surface: 247.874  Volume: 299.875
  Hydrophobic surface: 400.299  Hydrophilic surface: 162.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.