MMsINC Database Search


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MMsINC code: MMs00223438

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(CC(=O)NC1CCCCC1)c1nc2c(cc1C)cc1OCCOc1c2

InChI:

InChI=1/C20H24N2O3S/c1-13-9-14-10-17-18(25-8-7-24-17)11-16(14)22-20(13)26-12-19(23)21-15-5-3-2-4-6-15/h9-11,15H,2-8,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0516 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.35986	SlogP: 3.85542	Reactive groups: 0

Topological Properties
Globularity: 0.0249701	Sterimol/B1: 2.09654	Sterimol/B2: 3.20939	Sterimol/B3: 3.73178
Sterimol/B4: 10.0232	Sterimol/L: 19.8368

Surface and Volume Properties
Accessible surface: 653.305	Positive charged surface: 469.719	Negative charged surface: 177.994	Volume: 351.625
Hydrophobic surface: 550.662	Hydrophilic surface: 102.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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.