MMsINC Database Search


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MMsINC code: MMs01065347

Type: Neutral
Formula: C₂₀H₁₉N₃OS

SMILES:

S(C)c1nc(-c2ccccc2)c(cn1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C20H19N3OS/c1-25-20-22-14-17(18(23-20)16-10-6-3-7-11-16)19(24)21-13-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1728 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -6.28156	SlogP: 3.83797	Reactive groups: 0

Topological Properties
Globularity: 0.0581439	Sterimol/B1: 2.04457	Sterimol/B2: 3.45918	Sterimol/B3: 3.85741
Sterimol/B4: 11.0229	Sterimol/L: 17.5916

Surface and Volume Properties
Accessible surface: 635.572	Positive charged surface: 373.259	Negative charged surface: 260.279	Volume: 339
Hydrophobic surface: 541.885	Hydrophilic surface: 93.687

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.