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IBS-ZINC01185470

 MMsINC code: MMs01762296
Type: Ionized
Formula: C21H15N2O5S-
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)Nc2ccc(cc2)C(=O)[O-])C1=O
InChI:   InChI=1/C21H16N2O5S/c24-18(22-16-11-9-15(10-12-16)20(26)27)13-23-19(25)17(29-21(23)28)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,24)(H,26,27)/p-1/b7-4+,17-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -6.03022  SlogP: 2.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285329  Sterimol/B1: 3.39477  Sterimol/B2: 3.8637  Sterimol/B3: 4.09993
  Sterimol/B4: 6.37882  Sterimol/L: 22.4018 
 
 Surface and Volume Properties
  Accessible surface: 685.024  Positive charged surface: 306.722  Negative charged surface: 378.303  Volume: 361.75
  Hydrophobic surface: 431.968  Hydrophilic surface: 253.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01762295
IBS-ZINC01185470