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CHEMBLOCK-ZINC02877188

 MMsINC code: MMs00534212
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6163 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: 0.250618  Sterimol/B1: 2.44032  Sterimol/B2: 2.70373  Sterimol/B3: 6.88148
  Sterimol/B4: 8.6363  Sterimol/L: 13.8641 
 
 Surface and Volume Properties
  Accessible surface: 582.867  Positive charged surface: 312.397  Negative charged surface: 264  Volume: 353.125
  Hydrophobic surface: 409.397  Hydrophilic surface: 173.47
 
 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.