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ENAMINE-ZINC03422486

 MMsINC code: MMs01432690
Type: Neutral
Formula: C21H15ClN2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(NC(=O)c3oc4c(c3)cccc4)cc2)ccc1
InChI:   InChI=1/C21H15ClN2O4S/c22-15-5-3-6-17(13-15)24-29(26,27)18-10-8-16(9-11-18)23-21(25)20-12-14-4-1-2-7-19(14)28-20/h1-13,24H,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.88 g/mol  logS: -7.34925  SlogP: 5.1393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463864  Sterimol/B1: 3.82136  Sterimol/B2: 4.53991  Sterimol/B3: 4.81476
  Sterimol/B4: 5.87044  Sterimol/L: 18.935 
 
 Surface and Volume Properties
  Accessible surface: 667.428  Positive charged surface: 311.882  Negative charged surface: 349.311  Volume: 362.125
  Hydrophobic surface: 533.461  Hydrophilic surface: 133.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.