MMsINC Database Search


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MMsINC code: MMs00236570

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(CC(=O)N1CCCC1)c1ncccc1-c1[nH]c2cc(C)c(cc2n1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7647 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -6.13156	SlogP: 3.95624	Reactive groups: 0

Topological Properties
Globularity: 0.0113723	Sterimol/B1: 2.6642	Sterimol/B2: 3.0153	Sterimol/B3: 4.24243
Sterimol/B4: 8.54895	Sterimol/L: 18.4609

Surface and Volume Properties
Accessible surface: 650.493	Positive charged surface: 451.052	Negative charged surface: 199.441	Volume: 353.375
Hydrophobic surface: 561.337	Hydrophilic surface: 89.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.