MMsINC Database Search


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MMsINC code: MMs00236608

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(CC(=O)NC1CCCCC1)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H22N4OS/c25-18(22-14-7-2-1-3-8-14)13-26-20-15(9-6-12-21-20)19-23-16-10-4-5-11-17(16)24-19/h4-6,9-12,14H,1-3,7-8,13H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0664 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -6.20847	SlogP: 4.1659	Reactive groups: 0

Topological Properties
Globularity: 0.0245231	Sterimol/B1: 3.04274	Sterimol/B2: 3.29724	Sterimol/B3: 3.60029
Sterimol/B4: 10.225	Sterimol/L: 18.1095

Surface and Volume Properties
Accessible surface: 652.256	Positive charged surface: 449.094	Negative charged surface: 203.162	Volume: 352.5
Hydrophobic surface: 556.3	Hydrophilic surface: 95.956

Pharmacophoric Properties
Hydrogen bond donors: 3	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.