MMsINC Database Search


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

MMsINC code: MMs01037067

Type: Ionized
Formula: C₁₉H₂₇N₂O₂S+

SMILES:

S(=O)(=O)(NCC([NH+](CC)CC)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H26N2O2S/c1-4-21(5-2)19(17-9-7-6-8-10-17)15-20-24(22,23)18-13-11-16(3)12-14-18/h6-14,19-20H,4-5,15H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4649 kcal/mol

Physical Properties
Molecular Weight: 347.503 g/mol	logS: -3.9926	SlogP: 2.03482	Reactive groups: 0

Topological Properties
Globularity: 0.217122	Sterimol/B1: 2.87301	Sterimol/B2: 4.13386	Sterimol/B3: 6.71937
Sterimol/B4: 6.97575	Sterimol/L: 15.4886

Surface and Volume Properties
Accessible surface: 583.278	Positive charged surface: 361.703	Negative charged surface: 221.575	Volume: 356
Hydrophobic surface: 474.701	Hydrophilic surface: 108.577

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

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:

MMs01037066
CHEMDIV-ZINC06809496