MMsINC Database Search


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MMsINC code: MMs01006050

Type: Neutral
Formula: C₂₀H₂₄N₄OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)NC1CCCCC1

InChI:

InChI=1/C20H24N4OS/c25-19(22-15-6-2-1-3-7-15)11-10-18-23-17-9-4-12-21-20(17)24(18)14-16-8-5-13-26-16/h4-5,8-9,12-13,15H,1-3,6-7,10-11,14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3308 kcal/mol

Physical Properties
Molecular Weight: 368.505 g/mol	logS: -4.64456	SlogP: 4.18897	Reactive groups: 0

Topological Properties
Globularity: 0.055992	Sterimol/B1: 2.35163	Sterimol/B2: 3.54713	Sterimol/B3: 3.84646
Sterimol/B4: 9.5408	Sterimol/L: 17.9651

Surface and Volume Properties
Accessible surface: 647.615	Positive charged surface: 441.035	Negative charged surface: 206.58	Volume: 359.75
Hydrophobic surface: 572.877	Hydrophilic surface: 74.738

Pharmacophoric Properties
Hydrogen bond donors: 1	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.