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ENAMINE-ZINC03446388

 MMsINC code: MMs01447702
Type: Neutral
Formula: C16H16ClNO5S2
SMILES:   Clc1ccc(S(=O)(=O)N(S(=O)(=O)c2ccccc2OC)CC=C)cc1
InChI:   InChI=1/C16H16ClNO5S2/c1-3-12-18(24(19,20)14-10-8-13(17)9-11-14)25(21,22)16-7-5-4-6-15(16)23-2/h3-11H,1,12H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.891 g/mol  logS: -4.44472  SlogP: 2.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366118  Sterimol/B1: 2.42831  Sterimol/B2: 2.44862  Sterimol/B3: 6.8627
  Sterimol/B4: 7.88586  Sterimol/L: 13.4749 
 
 Surface and Volume Properties
  Accessible surface: 551.735  Positive charged surface: 263.665  Negative charged surface: 288.07  Volume: 330.5
  Hydrophobic surface: 412.278  Hydrophilic surface: 139.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.