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CHEMBLOCK-ZINC03624501

 MMsINC code: MMs00538702
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OCCC)cc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H24N2O6S/c1-3-12-28-17-8-4-15(5-9-17)19(13-20(24)25)22-29(26,27)18-10-6-16(7-11-18)21-14(2)23/h4-11,19,22H,3,12-13H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -3.65733  SlogP: 3.0236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563255  Sterimol/B1: 3.13886  Sterimol/B2: 4.36962  Sterimol/B3: 4.49754
  Sterimol/B4: 6.18229  Sterimol/L: 22.0777 
 
 Surface and Volume Properties
  Accessible surface: 696.717  Positive charged surface: 427.727  Negative charged surface: 268.99  Volume: 381.375
  Hydrophobic surface: 472.942  Hydrophilic surface: 223.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00538703
CHEMBLOCK-ZINC03624501