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NCID-ZINC04523170

 MMsINC code: MMs02389678
Type: Neutral
Formula: C29H21N5O7S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(c1)ccc(Nc1ccccc1)c2N=Nc1ccc(N=Nc2cc(C
(O)=O)c(O)cc2)cc1
InChI:   InChI=1/C29H21N5O7S/c35-25-13-11-21(15-23(25)29(37)38)33-31-19-7-9-20(10-8-19)32-34-28-24(30-18-4-2-1-3-5-18)12-6-17-14-22(42(39,40)41)16-26(36)27(17)28/h1-16,30,35-36H,(H,37,38)(H,39,40,41)/b33-31+,34-32+

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Potential Energy
Epot(MMFF94)=177.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.581 g/mol  logS: -7.96425  SlogP: 7.2046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374634  Sterimol/B1: 2.60724  Sterimol/B2: 2.99911  Sterimol/B3: 5.51361
  Sterimol/B4: 11.9417  Sterimol/L: 21.9461 
 
 Surface and Volume Properties
  Accessible surface: 841.262  Positive charged surface: 438.992  Negative charged surface: 392.201  Volume: 497.25
  Hydrophobic surface: 542.158  Hydrophilic surface: 299.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02389679
NCID-ZINC04523170