MMsINC Database Search


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

MMsINC code: MMs00079499

Type: Ionized
Formula: C₈H₈ClN₂O₃S-

SMILES:

ClCC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C8H9ClN2O3S/c9-5-8(12)11-6-1-3-7(4-2-6)15(10,13)14/h1-4H,5H2,(H3,10,11,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6786 kcal/mol

Physical Properties
Molecular Weight: 247.682 g/mol	logS: -2.60325	SlogP: 0.8355	Reactive groups: 1

Topological Properties
Globularity: 0.0416124	Sterimol/B1: 2.5853	Sterimol/B2: 2.80388	Sterimol/B3: 3.34907
Sterimol/B4: 4.88209	Sterimol/L: 13.283

Surface and Volume Properties
Accessible surface: 416.002	Positive charged surface: 160.598	Negative charged surface: 255.404	Volume: 195
Hydrophobic surface: 199.417	Hydrophilic surface: 216.585

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:

MMs00079498
ASINEX-ZINC00127420