MMsINC Database Search


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MMsINC code: MMs00133319

Type: Neutral
Formula: C₂₀H₂₀N₂OS

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2c(cc1C)cccc2C

InChI:

InChI=1/C20H20N2OS/c1-14-7-6-10-17-11-15(2)20(22-19(14)17)24-13-18(23)21-12-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.399 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -5.56749	SlogP: 4.52654	Reactive groups: 0

Topological Properties
Globularity: 0.0335715	Sterimol/B1: 2.72676	Sterimol/B2: 3.61661	Sterimol/B3: 3.61963
Sterimol/B4: 8.22044	Sterimol/L: 17.614

Surface and Volume Properties
Accessible surface: 622.552	Positive charged surface: 362.142	Negative charged surface: 255.099	Volume: 335
Hydrophobic surface: 527.845	Hydrophilic surface: 94.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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.