MMsINC Database Search


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

MMsINC code: MMs03229218

Type: Ionized
Formula: C₁₄H₂₃N₂O₄S+

SMILES:

S(=O)(=O)(NC(CCCC[NH3+])C(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C14H22N2O4S/c1-11-6-8-12(9-7-11)21(18,19)16-13(14(17)20-2)5-3-4-10-15/h6-9,13,16H,3-5,10,15H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5267 kcal/mol

Physical Properties
Molecular Weight: 315.414 g/mol	logS: -2.37723	SlogP: 0.22712	Reactive groups: 0

Topological Properties
Globularity: 0.172178	Sterimol/B1: 2.90747	Sterimol/B2: 5.37402	Sterimol/B3: 5.6707
Sterimol/B4: 7.70204	Sterimol/L: 13.3231

Surface and Volume Properties
Accessible surface: 584.348	Positive charged surface: 419.843	Negative charged surface: 164.505	Volume: 302.75
Hydrophobic surface: 399.982	Hydrophilic surface: 184.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03229217
PUBCHEM-ZINC05273974