MMsINC Database Search


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

MMsINC code: MMs00068497

Type: Ionized
Formula: C₁₃H₁₃N₂O₃S₂-

SMILES:

s1cccc1CC(=O)NCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C13H14N2O3S2/c14-20(17,18)12-5-3-10(4-6-12)9-15-13(16)8-11-2-1-7-19-11/h1-7H,8-9H2,(H3,14,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2862 kcal/mol

Physical Properties
Molecular Weight: 309.39 g/mol	logS: -3.41805	SlogP: 1.84497	Reactive groups: 0

Topological Properties
Globularity: 0.0720845	Sterimol/B1: 3.12646	Sterimol/B2: 3.27153	Sterimol/B3: 4.11061
Sterimol/B4: 6.01192	Sterimol/L: 15.6087

Surface and Volume Properties
Accessible surface: 530.058	Positive charged surface: 242.397	Negative charged surface: 287.661	Volume: 267.75
Hydrophobic surface: 375.728	Hydrophilic surface: 154.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00068496
ASINEX-ZINC00068301