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MMsINC code: MMs01679784

Type: Neutral
Formula: C₂₂H₂₀N₃O₃S+

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)n1c2c([nH+]c1C)cccc2

InChI:

InChI=1/C22H19N3O3S/c1-16-23-20-13-6-7-14-21(20)25(16)22(26)17-9-8-12-19(15-17)29(27,28)24(2)18-10-4-3-5-11-18/h3-15H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1284 kcal/mol

Physical Properties
Molecular Weight: 406.486 g/mol	logS: -5.55912	SlogP: 3.27742	Reactive groups: 0

Topological Properties
Globularity: 0.0963176	Sterimol/B1: 2.19467	Sterimol/B2: 4.25417	Sterimol/B3: 5.47869
Sterimol/B4: 7.50846	Sterimol/L: 18.4144

Surface and Volume Properties
Accessible surface: 640.689	Positive charged surface: 378.428	Negative charged surface: 262.261	Volume: 377.25
Hydrophobic surface: 512.385	Hydrophilic surface: 128.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01679785
ENAMINE-ZINC06588799