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NCID-ZINC04707593

 MMsINC code: MMs02395562
Type: Ionized
Formula: C29H21N4O5S-
SMILES:   S(=O)(=O)([O-])c1cc2c(ccc(NC(=O)c3ccccc3)c2)c(O)c1N=Nc1ccc(c
c1)-c1ccc(N)cc1
InChI:   InChI=1/C29H22N4O5S/c30-22-10-6-18(7-11-22)19-8-12-23(13-9-19)32-33-27-26(39(36,37)38)17-21-16-24(14-15-25(21)28(27)34)31-29(35)20-4-2-1-3-5-20/h1-17,34H,30H2,(H,31,35)(H,36,37,38)/p-1/b33-32+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.576 g/mol  logS: -9.03245  SlogP: 6.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114193  Sterimol/B1: 2.98948  Sterimol/B2: 3.62531  Sterimol/B3: 4.57335
  Sterimol/B4: 5.70719  Sterimol/L: 27.6781 
 
 Surface and Volume Properties
  Accessible surface: 824.582  Positive charged surface: 395.28  Negative charged surface: 414.226  Volume: 479.625
  Hydrophobic surface: 603.691  Hydrophilic surface: 220.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02395561
NCID-ZINC04707593