MMsINC Database Search


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

MMsINC code: MMs01367469

Type: Ionized
Formula: C₈H₆ClN₂O₆S-

SMILES:

Clc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC(=O)[O-]

InChI:

InChI=1/C8H7ClN2O6S/c9-6-3-5(11(14)15)1-2-7(6)18(16,17)10-4-8(12)13/h1-3,10H,4H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0197 kcal/mol

Physical Properties
Molecular Weight: 293.663 g/mol	logS: -3.00367	SlogP: -0.7236	Reactive groups: 0

Topological Properties
Globularity: 0.147253	Sterimol/B1: 3.08417	Sterimol/B2: 3.21941	Sterimol/B3: 4.7609
Sterimol/B4: 5.16314	Sterimol/L: 12.6352

Surface and Volume Properties
Accessible surface: 424.845	Positive charged surface: 128.811	Negative charged surface: 296.035	Volume: 207.75
Hydrophobic surface: 175.456	Hydrophilic surface: 249.389

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

MMs01367468
ENAMINE-ZINC03316835