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MMsINC code: MMs03837651

Type: Neutral
Formula: C₂₁H₂₀N₃O₂S+

SMILES:

s1cc[n+]2cc([nH]c12)-c1ccc(NC(=O)CCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H19N3O2S/c1-26-18-9-2-15(3-10-18)4-11-20(25)22-17-7-5-16(6-8-17)19-14-24-12-13-27-21(24)23-19/h2-3,5-10,12-14H,4,11H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.752 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -5.74851	SlogP: 4.06177	Reactive groups: 0

Topological Properties
Globularity: 0.0186655	Sterimol/B1: 2.45451	Sterimol/B2: 3.51295	Sterimol/B3: 4.53703
Sterimol/B4: 5.05417	Sterimol/L: 24.0505

Surface and Volume Properties
Accessible surface: 666.673	Positive charged surface: 429.952	Negative charged surface: 236.72	Volume: 359.875
Hydrophobic surface: 558.961	Hydrophilic surface: 107.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.