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CHEMBRIDGE-ZINC01269246

 MMsINC code: MMs00693692
Type: Neutral
Formula: C20H14N2O4S2
SMILES:   S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N(C(Cc2ccccc2)C(O)=O)C1=S
InChI:   InChI=1/C20H14N2O4S2/c23-17-15(12-8-4-5-9-13(12)21-17)16-18(24)22(20(27)28-16)14(19(25)26)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,23)(H,25,26)/b16-15-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -6.42368  SlogP: 2.90597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202379  Sterimol/B1: 2.40242  Sterimol/B2: 3.20957  Sterimol/B3: 5.38206
  Sterimol/B4: 8.5662  Sterimol/L: 13.7727 
 
 Surface and Volume Properties
  Accessible surface: 585.755  Positive charged surface: 283.138  Negative charged surface: 302.617  Volume: 348.125
  Hydrophobic surface: 339.649  Hydrophilic surface: 246.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00693693
CHEMBRIDGE-ZINC01269246