MMsINC Database Search


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

MMsINC code: MMs01394586

Type: Ionized
Formula: C₁₉H₁₄ClN₂O₆S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2occc2)cc1C(=O)[O-]

InChI:

InChI=1/C19H15ClN2O6S/c20-16-8-7-13(10-15(16)19(24)25)29(26,27)22-17-6-2-1-5-14(17)18(23)21-11-12-4-3-9-28-12/h1-10,22H,11H2,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3053 kcal/mol

Physical Properties
Molecular Weight: 433.848 g/mol	logS: -5.67646	SlogP: 2.2937	Reactive groups: 0

Topological Properties
Globularity: 0.18939	Sterimol/B1: 2.34155	Sterimol/B2: 3.12798	Sterimol/B3: 6.86324
Sterimol/B4: 8.40729	Sterimol/L: 17.1192

Surface and Volume Properties
Accessible surface: 640.664	Positive charged surface: 260.023	Negative charged surface: 380.642	Volume: 357.125
Hydrophobic surface: 444.197	Hydrophilic surface: 196.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01394585
ENAMINE-ZINC03358832