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PUBCHEM-ZINC06815134

 MMsINC code: MMs03865650
Type: Neutral
Formula: C21H18N2O5S
SMILES:   S1\C(=C\c2cc(ccc2)C(O)=O)\C(=O)N(CC(=O)Nc2cc(C)c(cc2)C)C1=O
InChI:   InChI=1/C21H18N2O5S/c1-12-6-7-16(8-13(12)2)22-18(24)11-23-19(25)17(29-21(23)28)10-14-4-3-5-15(9-14)20(26)27/h3-10H,11H2,1-2H3,(H,22,24)(H,26,27)/b17-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -5.89834  SlogP: 3.67664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642605  Sterimol/B1: 2.59363  Sterimol/B2: 3.05423  Sterimol/B3: 5.74642
  Sterimol/B4: 6.2024  Sterimol/L: 19.9085 
 
 Surface and Volume Properties
  Accessible surface: 672.974  Positive charged surface: 364.218  Negative charged surface: 308.756  Volume: 366
  Hydrophobic surface: 434.809  Hydrophilic surface: 238.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03865651
PUBCHEM-ZINC06815134