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CHEMBRIDGE-ZINC01798931

 MMsINC code: MMs00698090
Type: Neutral
Formula: C19H16N2O4S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCCC(=O)Nc2ccc(cc2)C(O)=O)C1=S
InChI:   InChI=1/C19H16N2O4S3/c22-16(20-13-7-5-12(6-8-13)18(24)25)4-1-9-21-17(23)15(28-19(21)26)11-14-3-2-10-27-14/h2-3,5-8,10-11H,1,4,9H2,(H,20,22)(H,24,25)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.545 g/mol  logS: -6.09414  SlogP: 4.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515471  Sterimol/B1: 2.51565  Sterimol/B2: 2.70467  Sterimol/B3: 5.46583
  Sterimol/B4: 9.39081  Sterimol/L: 19.7041 
 
 Surface and Volume Properties
  Accessible surface: 681.579  Positive charged surface: 329.083  Negative charged surface: 352.497  Volume: 369
  Hydrophobic surface: 409.393  Hydrophilic surface: 272.186
 
 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


MMs00698091
CHEMBRIDGE-ZINC01798931