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CHEMDIV-ZINC06921110

 MMsINC code: MMs01063443
Type: Ionized
Formula: C20H20N2O6S-2
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)[O-])c1cc2c(nc3c(CCCC3)c2C(=O)[O-])
cc1
InChI:   InChI=1/C20H22N2O6S/c23-19(24)12-7-9-22(10-8-12)29(27,28)13-5-6-17-15(11-13)18(20(25)26)14-3-1-2-4-16(14)21-17/h5-6,11-12H,1-4,7-10H2,(H,23,24)(H,25,26)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.454 g/mol  logS: -3.77079  SlogP: -0.37236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145985  Sterimol/B1: 2.8034  Sterimol/B2: 4.03229  Sterimol/B3: 6.53509
  Sterimol/B4: 7.03731  Sterimol/L: 15.5779 
 
 Surface and Volume Properties
  Accessible surface: 610.218  Positive charged surface: 340.981  Negative charged surface: 265.867  Volume: 358.5
  Hydrophobic surface: 377.38  Hydrophilic surface: 232.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs01063442
CHEMDIV-ZINC06921110