MMsINC Database Search


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

MMsINC code: MMs01077507

Type: Ionized
Formula: C₂₂H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1[NH2+]C(C)(C)C)c1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-22(2,3)23-20-17-13-7-9-15-10-8-14-18(19(15)17)21(20)24-27(25,26)16-11-5-4-6-12-16/h4-14,20-21,23-24H,1-3H3/p+1/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0059 kcal/mol

Physical Properties
Molecular Weight: 381.52 g/mol	logS: -5.71522	SlogP: 3.467	Reactive groups: 0

Topological Properties
Globularity: 0.123917	Sterimol/B1: 2.25018	Sterimol/B2: 3.24103	Sterimol/B3: 4.37695
Sterimol/B4: 9.75807	Sterimol/L: 14.5863

Surface and Volume Properties
Accessible surface: 601.776	Positive charged surface: 330.686	Negative charged surface: 261.331	Volume: 374.25
Hydrophobic surface: 494.362	Hydrophilic surface: 107.414

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

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:

Parent related molecule:

MMs01077506
CHEMSTAR-ZINC01170899