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MMsINC code: MMs02293782

Type: Tautomer
Formula: C₂₂H₂₀N₄S

SMILES:

S=C(Nc1ccc(cc1)Cn1c2c(nc1C)cccc2)Nc1ccccc1

InChI:

InChI=1/C22H20N4S/c1-16-23-20-9-5-6-10-21(20)26(16)15-17-11-13-19(14-12-17)25-22(27)24-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H2,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.071 kcal/mol

Physical Properties
Molecular Weight: 372.496 g/mol	logS: -6.54259	SlogP: 5.46832	Reactive groups: 0

Topological Properties
Globularity: 0.0541489	Sterimol/B1: 2.26397	Sterimol/B2: 3.17867	Sterimol/B3: 4.42212
Sterimol/B4: 7.75741	Sterimol/L: 19.3885

Surface and Volume Properties
Accessible surface: 638.119	Positive charged surface: 363.104	Negative charged surface: 275.015	Volume: 361.625
Hydrophobic surface: 517.442	Hydrophilic surface: 120.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs02293781
NCID-ZINC01655168