MMsINC Database Search


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MMsINC code: MMs03803563

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

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

InChI:

InChI=1/C20H20N4OS/c1-25-19-8-2-7-18(11-19)23-20(26)24(14-16-5-3-9-21-12-16)15-17-6-4-10-22-13-17/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)=130.772 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -3.84568	SlogP: 4.4172	Reactive groups: 0

Topological Properties
Globularity: 0.125094	Sterimol/B1: 2.49002	Sterimol/B2: 5.97744	Sterimol/B3: 6.04272
Sterimol/B4: 7.99798	Sterimol/L: 15.2459

Surface and Volume Properties
Accessible surface: 617.474	Positive charged surface: 419.724	Negative charged surface: 197.75	Volume: 351
Hydrophobic surface: 521.312	Hydrophilic surface: 96.162

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.