MMsINC Database Search


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MMsINC code: MMs00135516

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

s1cccc1-c1nc2n(C=CC=C2)c1NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H15N3O2S/c1-24-14-9-7-13(8-10-14)19(23)21-18-17(15-5-4-12-25-15)20-16-6-2-3-11-22(16)18/h2-12H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.094 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -4.96508	SlogP: 4.37	Reactive groups: 0

Topological Properties
Globularity: 0.0281127	Sterimol/B1: 2.50462	Sterimol/B2: 3.93004	Sterimol/B3: 6.50962
Sterimol/B4: 6.58653	Sterimol/L: 16.4077

Surface and Volume Properties
Accessible surface: 590.04	Positive charged surface: 323.545	Negative charged surface: 266.495	Volume: 321.125
Hydrophobic surface: 536.416	Hydrophilic surface: 53.624

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.