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CHEMBLOCK-ZINC03623733

 MMsINC code: MMs00538587
Type: Neutral
Formula: C18H20N2O7S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OCCC)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H20N2O7S/c1-2-11-27-15-7-3-13(4-8-15)17(12-18(21)22)19-28(25,26)16-9-5-14(6-10-16)20(23)24/h3-10,17,19H,2,11-12H2,1H3,(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.431 g/mol  logS: -4.23811  SlogP: 2.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748108  Sterimol/B1: 3.75137  Sterimol/B2: 4.32016  Sterimol/B3: 4.50259
  Sterimol/B4: 5.59657  Sterimol/L: 20.4063 
 
 Surface and Volume Properties
  Accessible surface: 642.029  Positive charged surface: 351.374  Negative charged surface: 290.655  Volume: 352
  Hydrophobic surface: 392.552  Hydrophilic surface: 249.477
 
 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


MMs00538588
CHEMBLOCK-ZINC03623733