MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03401289

Type: Neutral
Formula: C₂₁H₂₀N₃O₂S+

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1n(c2[n+](c1)cccc2)C)c1ccc(cc1)C

InChI:

InChI=1/C21H20N3O2S/c1-16-6-12-19(13-7-16)27(25,26)22-18-10-8-17(9-11-18)20-15-24-14-4-3-5-21(24)23(20)2/h3-15,22H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7163 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -6.00785	SlogP: 3.89922	Reactive groups: 0

Topological Properties
Globularity: 0.0615051	Sterimol/B1: 2.02237	Sterimol/B2: 2.75139	Sterimol/B3: 4.43479
Sterimol/B4: 8.60008	Sterimol/L: 17.0534

Surface and Volume Properties
Accessible surface: 624.354	Positive charged surface: 396.737	Negative charged surface: 227.618	Volume: 356.125
Hydrophobic surface: 471.132	Hydrophilic surface: 153.222

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.