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IBS-ZINC06691040

 MMsINC code: MMs01966234
Type: Tautomer
Formula: C20H18N2O6S
SMILES:   s1cccc1C(=O)C1C(N(CC2OCCC2)C(=O)C1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H18N2O6S/c23-18(15-4-2-10-29-15)16-17(12-5-7-13(8-6-12)22(26)27)21(20(25)19(16)24)11-14-3-1-9-28-14/h2,4-8,10,14,16-17H,1,3,9,11H2/t14-,16+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.438 g/mol  logS: -5.05286  SlogP: 2.8823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20853  Sterimol/B1: 3.57494  Sterimol/B2: 4.19579  Sterimol/B3: 5.72
  Sterimol/B4: 7.4836  Sterimol/L: 15.3958 
 
 Surface and Volume Properties
  Accessible surface: 609.642  Positive charged surface: 320.891  Negative charged surface: 288.75  Volume: 356
  Hydrophobic surface: 424.329  Hydrophilic surface: 185.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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MMs01966233
IBS-ZINC06691040