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KEYORGANICS-ZINC01391757

 MMsINC code: MMs02100183
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7708 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: 0.119872  Sterimol/B1: 3.01645  Sterimol/B2: 3.44451  Sterimol/B3: 4.6784
  Sterimol/B4: 6.49113  Sterimol/L: 15.6322 
 
 Surface and Volume Properties
  Accessible surface: 535.617  Positive charged surface: 323.14  Negative charged surface: 212.477  Volume: 296.875
  Hydrophobic surface: 390.129  Hydrophilic surface: 145.488
 
 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.