MMsINC Database Search


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MMsINC code: MMs02098318

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S(c1ccc(OC)cc1)c1nc(nc(c1)COC)-c1ccccc1

InChI:

InChI=1/C19H18N2O2S/c1-22-13-15-12-18(24-17-10-8-16(23-2)9-11-17)21-19(20-15)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4412 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -6.44942	SlogP: 4.7162	Reactive groups: 0

Topological Properties
Globularity: 0.123513	Sterimol/B1: 2.54773	Sterimol/B2: 3.40844	Sterimol/B3: 5.17315
Sterimol/B4: 10.3989	Sterimol/L: 15.5503

Surface and Volume Properties
Accessible surface: 614.121	Positive charged surface: 402.061	Negative charged surface: 206.099	Volume: 325.25
Hydrophobic surface: 539.397	Hydrophilic surface: 74.724

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.