MMsINC Database Search


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

MMsINC code: MMs01330306

Type: Ionized
Formula: C₁₃H₁₉N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C13H18N2O4S/c1-2-19-13(16)11-3-5-12(6-4-11)20(17,18)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8487 kcal/mol

Physical Properties
Molecular Weight: 299.371 g/mol	logS: -1.89877	SlogP: -0.569	Reactive groups: 0

Topological Properties
Globularity: 0.0919701	Sterimol/B1: 2.94437	Sterimol/B2: 3.38863	Sterimol/B3: 5.05679
Sterimol/B4: 5.6979	Sterimol/L: 15.7342

Surface and Volume Properties
Accessible surface: 523.214	Positive charged surface: 365.243	Negative charged surface: 157.971	Volume: 272.125
Hydrophobic surface: 341.308	Hydrophilic surface: 181.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01330305
ENAMINE-ZINC03250326