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CHEMBLOCK-ZINC04601062

 MMsINC code: MMs00560801
Type: Neutral
Formula: C16H16N2O6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1cc([N+](=O)[O-])ccc1)Cc1ccccc1
InChI:   InChI=1/C16H16N2O6S/c19-16(20)10-15(13-7-4-8-14(9-13)18(21)22)17-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,17H,10-11H2,(H,19,20)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=47.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.378 g/mol  logS: -3.60279  SlogP: 2.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128624  Sterimol/B1: 3.58385  Sterimol/B2: 4.21778  Sterimol/B3: 4.28899
  Sterimol/B4: 7.98072  Sterimol/L: 15.1912 
 
 Surface and Volume Properties
  Accessible surface: 572.938  Positive charged surface: 277.491  Negative charged surface: 295.447  Volume: 311.625
  Hydrophobic surface: 350.399  Hydrophilic surface: 222.539
 
 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


MMs00560802
CHEMBLOCK-ZINC04601062