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ENAMINE-ZINC02229890

 MMsINC code: MMs01248747
Type: Ionized
Formula: C23H18N5O5S-
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc(ccc1)C(=O)[O-])cccc2)c1ccc(NC(=O)
C)cc1
InChI:   InChI=1/C23H19N5O5S/c1-14(29)24-16-9-11-18(12-10-16)34(32,33)28-22-21(26-19-7-2-3-8-20(19)27-22)25-17-6-4-5-15(13-17)23(30)31/h2-13H,1H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.493 g/mol  logS: -5.02806  SlogP: 2.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170425  Sterimol/B1: 2.53782  Sterimol/B2: 5.77007  Sterimol/B3: 6.81799
  Sterimol/B4: 8.21329  Sterimol/L: 18.4357 
 
 Surface and Volume Properties
  Accessible surface: 729.326  Positive charged surface: 358.886  Negative charged surface: 370.441  Volume: 414.75
  Hydrophobic surface: 466.605  Hydrophilic surface: 262.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs01248746
ENAMINE-ZINC02229890