MMsINC Database Search


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MMsINC code: MMs01939629

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

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

InChI:

InChI=1/C19H24N2O2S/c1-12(2)24-18-15-11-23-19(3,4)10-16(15)20-17(21-18)13-6-8-14(22-5)9-7-13/h6-9,12H,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1221 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -6.11827	SlogP: 4.77037	Reactive groups: 0

Topological Properties
Globularity: 0.0517539	Sterimol/B1: 2.0294	Sterimol/B2: 2.49625	Sterimol/B3: 3.93958
Sterimol/B4: 10.7222	Sterimol/L: 16.4695

Surface and Volume Properties
Accessible surface: 603.024	Positive charged surface: 411.01	Negative charged surface: 186.434	Volume: 339
Hydrophobic surface: 459.539	Hydrophilic surface: 143.485

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.