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IBS-ZINC01829066

 MMsINC code: MMs01777876
Type: Ionized
Formula: C19H15N2O4S4-
SMILES:   S1\C(=C\2/Sc3c(N/2CCCS(=O)(=O)[O-])cccc3)\C(=O)N(c2ccccc2)C1
=S
InChI:   InChI=1/C19H16N2O4S4/c22-17-16(28-19(26)21(17)13-7-2-1-3-8-13)18-20(11-6-12-29(23,24)25)14-9-4-5-10-15(14)27-18/h1-5,7-10H,6,11-12H2,(H,23,24,25)/p-1/b18-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.603 g/mol  logS: -7.00554  SlogP: 3.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406887  Sterimol/B1: 3.47332  Sterimol/B2: 3.63357  Sterimol/B3: 5.94595
  Sterimol/B4: 7.56456  Sterimol/L: 17.0395 
 
 Surface and Volume Properties
  Accessible surface: 662.235  Positive charged surface: 273.897  Negative charged surface: 388.338  Volume: 382
  Hydrophobic surface: 391.926  Hydrophilic surface: 270.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs01777875
IBS-ZINC01829066