MMsINC Database Search


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MMsINC code: MMs01938263

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

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

InChI:

InChI=1/C18H22N2O2S/c1-5-23-17-14-11-22-18(2,3)10-15(14)19-16(20-17)12-6-8-13(21-4)9-7-12/h6-9H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9689 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -5.79106	SlogP: 4.38187	Reactive groups: 0

Topological Properties
Globularity: 0.0390724	Sterimol/B1: 2.0522	Sterimol/B2: 3.05006	Sterimol/B3: 3.42863
Sterimol/B4: 10.8508	Sterimol/L: 16.4568

Surface and Volume Properties
Accessible surface: 586.48	Positive charged surface: 404.927	Negative charged surface: 175.738	Volume: 323.5
Hydrophobic surface: 451.825	Hydrophilic surface: 134.655

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.