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ENAMINE-ZINC03271370

 MMsINC code: MMs01342775
Type: Neutral
Formula: C16H15ClN2O4S
SMILES:   Clc1cc(Nc2oc3c(n2)cc(S(=O)(=O)CC)cc3)c(OC)cc1
InChI:   InChI=1/C16H15ClN2O4S/c1-3-24(20,21)11-5-7-15-13(9-11)19-16(23-15)18-12-8-10(17)4-6-14(12)22-2/h4-9H,3H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.825 g/mol  logS: -5.48952  SlogP: 4.027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024522  Sterimol/B1: 2.50791  Sterimol/B2: 4.10948  Sterimol/B3: 4.3383
  Sterimol/B4: 6.49046  Sterimol/L: 17.6181 
 
 Surface and Volume Properties
  Accessible surface: 589.886  Positive charged surface: 324.624  Negative charged surface: 265.263  Volume: 308
  Hydrophobic surface: 442.494  Hydrophilic surface: 147.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.