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NCID-ZINC04707593

 MMsINC code: MMs02395561
Type: Neutral
Formula: C29H22N4O5S
SMILES:   S(O)(=O)(=O)c1cc2c(ccc(NC(=O)c3ccccc3)c2)c(O)c1N=Nc1ccc(cc1)
-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)/b33-32+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.584 g/mol  logS: -8.96093  SlogP: 6.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00467144  Sterimol/B1: 2.84334  Sterimol/B2: 3.19007  Sterimol/B3: 3.60805
  Sterimol/B4: 7.54869  Sterimol/L: 27.5167 
 
 Surface and Volume Properties
  Accessible surface: 821.564  Positive charged surface: 411.994  Negative charged surface: 391.449  Volume: 474
  Hydrophobic surface: 589.418  Hydrophilic surface: 232.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02395562
NCID-ZINC04707593