MMsINC Database Search


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MMsINC code: MMs03426484

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

S=C(Nc1ccccc1OC)N(Cc1cccnc1)Cc1ncccc1

InChI:

InChI=1/C20H20N4OS/c1-25-19-10-3-2-9-18(19)23-20(26)24(14-16-7-6-11-21-13-16)15-17-8-4-5-12-22-17/h2-13H,14-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.84 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -3.9986	SlogP: 4.4172	Reactive groups: 0

Topological Properties
Globularity: 0.202656	Sterimol/B1: 2.49218	Sterimol/B2: 5.56419	Sterimol/B3: 7.27
Sterimol/B4: 8.69551	Sterimol/L: 13.771

Surface and Volume Properties
Accessible surface: 619.691	Positive charged surface: 426.052	Negative charged surface: 193.639	Volume: 352.625
Hydrophobic surface: 539.629	Hydrophilic surface: 80.062

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.