MMsINC Database Search


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

MMsINC code: MMs00102694

Type: Ionized
Formula: C₁₆H₂₁N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1cc2c(cc(OC)cc2)cc1

InChI:

InChI=1/C16H20N2O3S/c1-17-7-9-18(10-8-17)22(19,20)16-6-4-13-11-15(21-2)5-3-14(13)12-16/h3-6,11-12H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6157 kcal/mol

Physical Properties
Molecular Weight: 321.421 g/mol	logS: -3.24904	SlogP: 0.3674	Reactive groups: 0

Topological Properties
Globularity: 0.115775	Sterimol/B1: 2.50642	Sterimol/B2: 2.63827	Sterimol/B3: 5.65257
Sterimol/B4: 7.37329	Sterimol/L: 16.3454

Surface and Volume Properties
Accessible surface: 541.016	Positive charged surface: 388.131	Negative charged surface: 144.612	Volume: 305
Hydrophobic surface: 421.542	Hydrophilic surface: 119.474

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:

MMs00102693
ASINEX-ZINC00264670