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CHEMDIV-ZINC06887719

 MMsINC code: MMs01054066
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C21H24N2O4S/c1-12-9-13(2)20(14(3)10-12)23-28(24,25)19-11-17(7-8-18(19)26-6)21-15(4)16(5)22-27-21/h7-11,23H,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.40735  SlogP: 4.6931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188754  Sterimol/B1: 2.38383  Sterimol/B2: 2.42446  Sterimol/B3: 6.5576
  Sterimol/B4: 10.1513  Sterimol/L: 14.7107 
 
 Surface and Volume Properties
  Accessible surface: 637.04  Positive charged surface: 388.564  Negative charged surface: 248.476  Volume: 377.125
  Hydrophobic surface: 549.395  Hydrophilic surface: 87.645
 
 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.