MMsINC Database Search


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

MMsINC code: MMs03319709

Type: Ionized
Formula: C₁₈H₂₂NO₂S+

SMILES:

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

InChI:

InChI=1/C18H21NO2S/c1-19(2)13-14-21-18(20)17(15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9617 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -4.45585	SlogP: 2.3032	Reactive groups: 0

Topological Properties
Globularity: 0.142181	Sterimol/B1: 3.88963	Sterimol/B2: 4.15643	Sterimol/B3: 4.79156
Sterimol/B4: 7.59142	Sterimol/L: 14.8538

Surface and Volume Properties
Accessible surface: 597.331	Positive charged surface: 410.709	Negative charged surface: 186.622	Volume: 325.125
Hydrophobic surface: 489.031	Hydrophilic surface: 108.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03319708
PUBCHEM-ZINC05599691