MMsINC Database Search


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MMsINC code: MMs01476969

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(CC(=O)N(CC)c1ccccc1)c1nnc(n1CC)-c1ccccc1

InChI:

InChI=1/C20H22N4OS/c1-3-23(17-13-9-6-10-14-17)18(25)15-26-20-22-21-19(24(20)4-2)16-11-7-5-8-12-16/h5-14H,3-4,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.766 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -6.73105	SlogP: 4.3766	Reactive groups: 0

Topological Properties
Globularity: 0.0327098	Sterimol/B1: 2.4709	Sterimol/B2: 3.22866	Sterimol/B3: 4.07747
Sterimol/B4: 7.97401	Sterimol/L: 20.339

Surface and Volume Properties
Accessible surface: 645.474	Positive charged surface: 374.819	Negative charged surface: 270.654	Volume: 359.375
Hydrophobic surface: 514.377	Hydrophilic surface: 131.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.