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OTAVA-ZINC01795947

 MMsINC code: MMs02564023
Type: Ionized
Formula: C16H14NO8S2-
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1S(=O)(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C16H15NO8S2/c1-8-11(14(20)24-2)16(26-12(8)15(21)25-3)27(22,23)17-10-7-5-4-6-9(10)13(18)19/h4-7,17H,1-3H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.419 g/mol  logS: -4.31843  SlogP: 0.79402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141106  Sterimol/B1: 4.07614  Sterimol/B2: 4.65168  Sterimol/B3: 4.89325
  Sterimol/B4: 7.6849  Sterimol/L: 13.6245 
 
 Surface and Volume Properties
  Accessible surface: 600.17  Positive charged surface: 338.21  Negative charged surface: 261.96  Volume: 331.5
  Hydrophobic surface: 409.463  Hydrophilic surface: 190.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02564022
OTAVA-ZINC01795947