MMsINC Database Search


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MMsINC code: MMs03617601

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)c1ccccc1C)-c1ccc(OC)cc1

InChI:

InChI=1/C19H18N2O2S/c1-12-6-4-5-7-16(12)18(22)21-19-20-17(13(2)24-19)14-8-10-15(23-3)11-9-14/h4-11H,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.372 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -6.05911	SlogP: 4.68784	Reactive groups: 0

Topological Properties
Globularity: 0.0132931	Sterimol/B1: 2.93599	Sterimol/B2: 2.95434	Sterimol/B3: 3.24726
Sterimol/B4: 6.84138	Sterimol/L: 19.457

Surface and Volume Properties
Accessible surface: 595.511	Positive charged surface: 361.183	Negative charged surface: 234.328	Volume: 322.375
Hydrophobic surface: 535.23	Hydrophilic surface: 60.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.