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CHEMBLOCK-ZINC04580686

 MMsINC code: MMs00559206
Type: Neutral
Formula: C18H20N2O6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1cc([N+](=O)[O-])ccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C18H20N2O6S/c1-11-7-12(2)18(13(3)8-11)27(25,26)19-16(10-17(21)22)14-5-4-6-15(9-14)20(23)24/h4-9,16,19H,10H2,1-3H3,(H,21,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=72.1074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -4.45361  SlogP: 3.10986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173282  Sterimol/B1: 3.23327  Sterimol/B2: 4.37658  Sterimol/B3: 5.22277
  Sterimol/B4: 6.06722  Sterimol/L: 15.3865 
 
 Surface and Volume Properties
  Accessible surface: 579.253  Positive charged surface: 308.22  Negative charged surface: 271.033  Volume: 339.75
  Hydrophobic surface: 378.054  Hydrophilic surface: 201.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00559207
CHEMBLOCK-ZINC04580686