MMsINC Database Search


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

MMsINC code: MMs00109132

Type: Ionized
Formula: C₁₀H₁₃N₂O₄S₂-

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C10H13N2O4S2/c11-17(13,14)9-3-5-10(6-4-9)18(15,16)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H-,11,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9876 kcal/mol

Physical Properties
Molecular Weight: 289.356 g/mol	logS: -2.10182	SlogP: 0.4427	Reactive groups: 0

Topological Properties
Globularity: 0.195498	Sterimol/B1: 2.7682	Sterimol/B2: 4.13568	Sterimol/B3: 4.69857
Sterimol/B4: 5.24723	Sterimol/L: 13.4111

Surface and Volume Properties
Accessible surface: 454.403	Positive charged surface: 227.776	Negative charged surface: 226.627	Volume: 234.375
Hydrophobic surface: 283.031	Hydrophilic surface: 171.372

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

MMs00109131
ASINEX-ZINC00286893