MMsINC Database Search


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MMsINC code: MMs02201150

Type: Neutral
Formula: C₂₀H₁₈N₃O₂S+

SMILES:

s1cccc1-c1nc2c(n1C)c[n+](cc2)CC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H18N3O2S/c1-22-17-12-23(13-18(24)14-5-7-15(25-2)8-6-14)10-9-16(17)21-20(22)19-4-3-11-26-19/h3-12H,13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5899 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.76791	SlogP: 4.1064	Reactive groups: 0

Topological Properties
Globularity: 0.0366442	Sterimol/B1: 2.0507	Sterimol/B2: 2.54993	Sterimol/B3: 4.78996
Sterimol/B4: 7.07424	Sterimol/L: 21.3064

Surface and Volume Properties
Accessible surface: 619.264	Positive charged surface: 401.482	Negative charged surface: 217.783	Volume: 343
Hydrophobic surface: 534.657	Hydrophilic surface: 84.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.