MMsINC Database Search


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

MMsINC code: MMs02021799

Type: Ionized
Formula: C₁₂H₂₁N₂O₃S₂+

SMILES:

s1cccc1C([NH+]1CCOCC1)C(NS(=O)(=O)C)C

InChI:

InChI=1/C12H20N2O3S2/c1-10(13-19(2,15)16)12(11-4-3-9-18-11)14-5-7-17-8-6-14/h3-4,9-10,12-13H,5-8H2,1-2H3/p+1/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2191 kcal/mol

Physical Properties
Molecular Weight: 305.443 g/mol	logS: -1.46576	SlogP: -0.2625	Reactive groups: 0

Topological Properties
Globularity: 0.22757	Sterimol/B1: 2.22745	Sterimol/B2: 2.72595	Sterimol/B3: 4.92244
Sterimol/B4: 8.34679	Sterimol/L: 12.5879

Surface and Volume Properties
Accessible surface: 494.812	Positive charged surface: 317.428	Negative charged surface: 177.384	Volume: 280.75
Hydrophobic surface: 380.662	Hydrophilic surface: 114.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02021798
IFLAB-ZINC04139513