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CHEMBLOCK-ZINC03627951

 MMsINC code: MMs00539188
Type: Neutral
Formula: C20H20N2O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c3c(oc2cc1)cc(NC(=O)C1CC1)cc3
InChI:   InChI=1/C20H20N2O4S/c23-20(13-3-4-13)21-14-5-7-16-17-12-15(6-8-18(17)26-19(16)11-14)27(24,25)22-9-1-2-10-22/h5-8,11-13H,1-4,9-10H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -5.65378  SlogP: 3.719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612576  Sterimol/B1: 2.9625  Sterimol/B2: 3.00576  Sterimol/B3: 5.6545
  Sterimol/B4: 6.54463  Sterimol/L: 19.286 
 
 Surface and Volume Properties
  Accessible surface: 635.771  Positive charged surface: 383.271  Negative charged surface: 241.699  Volume: 345.75
  Hydrophobic surface: 480.263  Hydrophilic surface: 155.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.