MMsINC Database Search


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MMsINC code: MMs01933649

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

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

InChI:

InChI=1/C19H22N2O2S/c1-5-10-24-18-15-12-23-19(2,3)11-16(15)20-17(21-18)13-6-8-14(22-4)9-7-13/h5-9H,1,10-12H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3924 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -5.96008	SlogP: 4.54797	Reactive groups: 0

Topological Properties
Globularity: 0.0455861	Sterimol/B1: 2.09196	Sterimol/B2: 3.88851	Sterimol/B3: 4.3305
Sterimol/B4: 10.2063	Sterimol/L: 16.4588

Surface and Volume Properties
Accessible surface: 613.423	Positive charged surface: 401.224	Negative charged surface: 207.073	Volume: 335.75
Hydrophobic surface: 441.54	Hydrophilic surface: 171.883

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.