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FDA-ZINC03830554

MMsINC code: MMs01726450

Type: Neutral
Formula: C₃₂H₂₄N₆O₆S₂

SMILES:

S(O)(=O)(=O)c1cc(N=Nc2ccc(cc2)-c2ccc(N=Nc3cc(S(O)(=O)=O)c4c(
cccc4)c3N)cc2)c(N)c2c1cccc2

InChI:

InChI=1/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35+,38-36+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.645 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 652.712 g/mol	logS: -10.8945	SlogP: 7.0172	Reactive groups: 0

Topological Properties
Globularity: 0.00162663	Sterimol/B1: 2.62536	Sterimol/B2: 3.16087	Sterimol/B3: 5.22073
Sterimol/B4: 6.76016	Sterimol/L: 29.0007

Surface and Volume Properties
Accessible surface: 942.898	Positive charged surface: 408.454	Negative charged surface: 501.231	Volume: 551.25
Hydrophobic surface: 634.104	Hydrophilic surface: 308.794

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 10	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

MMs01726451
FDA-ZINC03830554