MMsINC Database Search


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MMsINC code: MMs02731518

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)-c1ccc(cc1)C)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O2S/c1-17-12-14-18(15-13-17)21-16-22(25(23-21)19-8-4-2-5-9-19)24-28(26,27)20-10-6-3-7-11-20/h2-16,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.281 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -6.38099	SlogP: 4.64852	Reactive groups: 0

Topological Properties
Globularity: 0.109202	Sterimol/B1: 3.9244	Sterimol/B2: 4.14412	Sterimol/B3: 4.58595
Sterimol/B4: 8.12427	Sterimol/L: 15.8776

Surface and Volume Properties
Accessible surface: 640.689	Positive charged surface: 315.122	Negative charged surface: 325.568	Volume: 363.625
Hydrophobic surface: 554.82	Hydrophilic surface: 85.869

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.