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KEYORGANICS-ZINC01391758

 MMsINC code: MMs02100184
Type: Neutral
Formula: C14H17ClN2O5S
SMILES:   Clc1ccccc1S(=O)(=O)N1CCNC(=O)C1CC(OCC)=O
InChI:   InChI=1/C14H17ClN2O5S/c1-2-22-13(18)9-11-14(19)16-7-8-17(11)23(20,21)12-6-4-3-5-10(12)15/h3-6,11H,2,7-9H2,1H3,(H,16,19)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7495 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: 0.146108  Sterimol/B1: 3.53631  Sterimol/B2: 3.72887  Sterimol/B3: 4.34955
  Sterimol/B4: 7.12649  Sterimol/L: 13.9356 
 
 Surface and Volume Properties
  Accessible surface: 530.414  Positive charged surface: 322.19  Negative charged surface: 208.224  Volume: 294.875
  Hydrophobic surface: 386.097  Hydrophilic surface: 144.317
 
 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.