MMsINC Database Search


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MMsINC code: MMs01373390

Type: Neutral
Formula: C₂₆H₂₀N₄OS

SMILES:

s1cc(nc1NC(=O)c1cc(nc2c1cccc2)-c1ccncc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C26H20N4OS/c1-16-7-8-19(13-17(16)2)24-15-32-26(29-24)30-25(31)21-14-23(18-9-11-27-12-10-18)28-22-6-4-3-5-20(21)22/h3-15H,1-2H3,(H,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.716 kcal/mol

Physical Properties
Molecular Weight: 436.539 g/mol	logS: -7.89484	SlogP: 6.28944	Reactive groups: 0

Topological Properties
Globularity: 0.00258689	Sterimol/B1: 2.52467	Sterimol/B2: 2.52665	Sterimol/B3: 6.32964
Sterimol/B4: 7.14911	Sterimol/L: 19.4996

Surface and Volume Properties
Accessible surface: 721.307	Positive charged surface: 406.279	Negative charged surface: 304.222	Volume: 412
Hydrophobic surface: 637.448	Hydrophilic surface: 83.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.