MMsINC Database Search


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MMsINC code: MMs01854395

Type: Neutral
Formula: C₂₅H₂₂N₄O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccccc2OC)c1N)cccc3)c1cc(ccc1)C

InChI:

InChI=1/C25H22N4O3S/c1-16-8-7-10-18(14-16)33(30,31)23-22-25(28-20-12-5-4-11-19(20)27-22)29(24(23)26)15-17-9-3-6-13-21(17)32-2/h3-14H,15,26H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.517 kcal/mol

Physical Properties
Molecular Weight: 458.542 g/mol	logS: -6.8353	SlogP: 4.63122	Reactive groups: 0

Topological Properties
Globularity: 0.291854	Sterimol/B1: 2.49288	Sterimol/B2: 6.55355	Sterimol/B3: 7.2843
Sterimol/B4: 8.12858	Sterimol/L: 13.9084

Surface and Volume Properties
Accessible surface: 692.445	Positive charged surface: 405.54	Negative charged surface: 286.906	Volume: 419.875
Hydrophobic surface: 577.267	Hydrophilic surface: 115.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.