MMsINC Database Search


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MMsINC code: MMs00133505

Type: Neutral
Formula: C₂₀H₂₀N₂OS

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2cc(ccc2cc1C)C

InChI:

InChI=1/C20H20N2OS/c1-14-8-9-17-11-15(2)20(22-18(17)10-14)24-13-19(23)21-12-16-6-4-3-5-7-16/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)=67.1185 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -5.88094	SlogP: 4.52654	Reactive groups: 0

Topological Properties
Globularity: 0.0317768	Sterimol/B1: 1.969	Sterimol/B2: 3.61671	Sterimol/B3: 3.61857
Sterimol/B4: 9.84371	Sterimol/L: 17.4741

Surface and Volume Properties
Accessible surface: 639.266	Positive charged surface: 374.081	Negative charged surface: 259.874	Volume: 333.75
Hydrophobic surface: 543.943	Hydrophilic surface: 95.323

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.