MMsINC Database Search


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

MMsINC code: MMs02301259

Type: Ionized
Formula: C₁₇H₂₂NO₂S+

SMILES:

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

InChI:

InChI=1/C17H21NO2S/c1-18(2)13-14-21(19,20)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6949 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -3.11101	SlogP: 1.4308	Reactive groups: 0

Topological Properties
Globularity: 0.127618	Sterimol/B1: 3.65916	Sterimol/B2: 4.01761	Sterimol/B3: 4.98897
Sterimol/B4: 5.89115	Sterimol/L: 15.3077

Surface and Volume Properties
Accessible surface: 557.836	Positive charged surface: 370.829	Negative charged surface: 187.008	Volume: 308.125
Hydrophobic surface: 454.362	Hydrophilic surface: 103.474

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

Parent related molecule:

MMs02301258
NCID-ZINC01665082