MMsINC Database Search


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MMsINC code: MMs02595951

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

S\1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N/C/1=N/c1cc(ccc1C)C

InChI:

InChI=1/C20H17N3OS/c1-12-7-8-13(2)17(9-12)22-20-23-19(24)18(25-20)10-14-11-21-16-6-4-3-5-15(14)16/h3-11,21H,1-2H3,(H,22,23,24)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.244 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -5.93358	SlogP: 4.67634	Reactive groups: 0

Topological Properties
Globularity: 0.0212961	Sterimol/B1: 1.969	Sterimol/B2: 2.82064	Sterimol/B3: 3.02652
Sterimol/B4: 7.71946	Sterimol/L: 17.8888

Surface and Volume Properties
Accessible surface: 599.443	Positive charged surface: 339.844	Negative charged surface: 254.452	Volume: 330
Hydrophobic surface: 460.548	Hydrophilic surface: 138.895

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