MMsINC Database Search


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MMsINC code: MMs01938860

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(CC(C)=C)c1nc(nc2CC(OCc12)(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O2S/c1-13(2)12-25-19-16-11-24-20(3,4)10-17(16)21-18(22-19)14-6-8-15(23-5)9-7-14/h6-9H,1,10-12H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5482 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.97703	SlogP: 4.93807	Reactive groups: 0

Topological Properties
Globularity: 0.0614429	Sterimol/B1: 2.15917	Sterimol/B2: 2.45355	Sterimol/B3: 4.75596
Sterimol/B4: 11.9954	Sterimol/L: 16.1864

Surface and Volume Properties
Accessible surface: 637.285	Positive charged surface: 420.302	Negative charged surface: 211.297	Volume: 353
Hydrophobic surface: 488.922	Hydrophilic surface: 148.363

Pharmacophoric Properties
Hydrogen bond donors: 0	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.