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OTAVA-ZINC01050336

 MMsINC code: MMs02558879
Type: Neutral
Formula: C21H18N2O4S2
SMILES:   S1\C(=C\c2ccccc2)\C(=S)N(CCCC(=O)Nc2cc(ccc2)C(O)=O)C1=O
InChI:   InChI=1/C21H18N2O4S2/c24-18(22-16-9-4-8-15(13-16)20(25)26)10-5-11-23-19(28)17(29-21(23)27)12-14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2,(H,22,24)(H,25,26)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -6.28747  SlogP: 4.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764798  Sterimol/B1: 2.54892  Sterimol/B2: 3.34308  Sterimol/B3: 6.80777
  Sterimol/B4: 7.73123  Sterimol/L: 17.7099 
 
 Surface and Volume Properties
  Accessible surface: 681.724  Positive charged surface: 364.022  Negative charged surface: 317.701  Volume: 375.75
  Hydrophobic surface: 423.596  Hydrophilic surface: 258.128
 
 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


MMs02558880
OTAVA-ZINC01050336