MMsINC Database Search


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MMsINC code: MMs00399866

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(CC(=O)N1CCCCC1)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9806 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -5.85941	SlogP: 4.03792	Reactive groups: 0

Topological Properties
Globularity: 0.0109659	Sterimol/B1: 2.40629	Sterimol/B2: 2.94441	Sterimol/B3: 3.13837
Sterimol/B4: 7.93981	Sterimol/L: 20.9034

Surface and Volume Properties
Accessible surface: 656.59	Positive charged surface: 437.348	Negative charged surface: 219.241	Volume: 355.25
Hydrophobic surface: 548.143	Hydrophilic surface: 108.447

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.