MMsINC Database Search


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MMsINC code: MMs01933376

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(CCCC)c1nc(nc2CC(OCc12)(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O2S/c1-5-6-11-25-19-16-13-24-20(2,3)12-17(16)21-18(22-19)14-7-9-15(23-4)10-8-14/h7-10H,5-6,11-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7611 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -6.50805	SlogP: 5.16207	Reactive groups: 0

Topological Properties
Globularity: 0.0422161	Sterimol/B1: 2.07877	Sterimol/B2: 3.07865	Sterimol/B3: 3.39061
Sterimol/B4: 13.7324	Sterimol/L: 15.7396

Surface and Volume Properties
Accessible surface: 650.11	Positive charged surface: 459.359	Negative charged surface: 185.358	Volume: 359.875
Hydrophobic surface: 509.273	Hydrophilic surface: 140.837

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.