MMsINC Database Search


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MMsINC code: MMs00658433

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cccc1C(=O)Nc1nc2c(n1CCOc1ccccc1)cccc2

InChI:

InChI=1/C20H17N3O2S/c24-19(18-11-6-14-26-18)22-20-21-16-9-4-5-10-17(16)23(20)12-13-25-15-7-2-1-3-8-15/h1-11,14H,12-13H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5769 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.92171	SlogP: 4.6955	Reactive groups: 0

Topological Properties
Globularity: 0.0932867	Sterimol/B1: 3.18089	Sterimol/B2: 4.72767	Sterimol/B3: 4.99417
Sterimol/B4: 10.0112	Sterimol/L: 15.1573

Surface and Volume Properties
Accessible surface: 641.922	Positive charged surface: 330.766	Negative charged surface: 311.156	Volume: 340.875
Hydrophobic surface: 571.175	Hydrophilic surface: 70.747

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.