MMsINC Database Search


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MMsINC code: MMs00163317

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(OC)c(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C20H19N3O4S/c1-14-5-3-4-6-17(14)23-28(25,26)16-7-8-18(19(13-16)27-2)22-20(24)15-9-11-21-12-10-15/h3-13,23H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9633 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -3.96942	SlogP: 3.45172	Reactive groups: 0

Topological Properties
Globularity: 0.122985	Sterimol/B1: 2.50192	Sterimol/B2: 3.04508	Sterimol/B3: 6.79335
Sterimol/B4: 7.07762	Sterimol/L: 16.4043

Surface and Volume Properties
Accessible surface: 625.962	Positive charged surface: 390.828	Negative charged surface: 235.134	Volume: 356.625
Hydrophobic surface: 494.24	Hydrophilic surface: 131.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.