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CHEMBLOCK-ZINC04694477

 MMsINC code: MMs00570250
Type: Neutral
Formula: C21H18N2O4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)N)c1cc2c3c(oc2cc1)cccc3
InChI:   InChI=1/C21H18N2O4S/c22-21(24)18(12-14-6-2-1-3-7-14)23-28(25,26)15-10-11-20-17(13-15)16-8-4-5-9-19(16)27-20/h1-11,13,18,23H,12H2,(H2,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -6.6228  SlogP: 2.96087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107569  Sterimol/B1: 2.37414  Sterimol/B2: 4.00379  Sterimol/B3: 6.16267
  Sterimol/B4: 6.39818  Sterimol/L: 16.782 
 
 Surface and Volume Properties
  Accessible surface: 611.399  Positive charged surface: 324.362  Negative charged surface: 279.051  Volume: 351.125
  Hydrophobic surface: 461.079  Hydrophilic surface: 150.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.