MMsINC Database Search


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MMsINC code: MMs03803562

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

S=C(Nc1cc(OC)ccc1)N(Cc1cccnc1)Cc1ncccc1

InChI:

InChI=1/C20H20N4OS/c1-25-19-9-4-8-17(12-19)23-20(26)24(14-16-6-5-10-21-13-16)15-18-7-2-3-11-22-18/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)=131.71 kcal/mol

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

Topological Properties
Globularity: 0.120504	Sterimol/B1: 2.48844	Sterimol/B2: 5.9675	Sterimol/B3: 6.04479
Sterimol/B4: 7.99523	Sterimol/L: 15.2506

Surface and Volume Properties
Accessible surface: 626.034	Positive charged surface: 423.264	Negative charged surface: 202.77	Volume: 350.875
Hydrophobic surface: 541.566	Hydrophilic surface: 84.468

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.