MMsINC Database Search


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MMsINC code: MMs02382327

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1)C

InChI:

InChI=1/C20H17N3O2S/c1-26(24,25)23-15-12-10-14(11-13-15)21-20-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)20/h2-13,23H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1404 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.2784	SlogP: 4.5031	Reactive groups: 0

Topological Properties
Globularity: 0.116001	Sterimol/B1: 4.10941	Sterimol/B2: 4.33928	Sterimol/B3: 5.39295
Sterimol/B4: 6.88831	Sterimol/L: 14.9879

Surface and Volume Properties
Accessible surface: 592.308	Positive charged surface: 320.034	Negative charged surface: 266.59	Volume: 330.875
Hydrophobic surface: 459.82	Hydrophilic surface: 132.488

Pharmacophoric Properties
Hydrogen bond donors: 2	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.