MMsINC Database Search


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

MMsINC code: MMs01686962

Type: Ionized
Formula: C₁₅H₁₁ClNO₅S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(ccc2)C(=O)C)cc1C(=O)[O-]

InChI:

InChI=1/C15H12ClNO5S/c1-9(18)10-3-2-4-11(7-10)17-23(21,22)12-5-6-14(16)13(8-12)15(19)20/h2-8,17H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4955 kcal/mol

Physical Properties
Molecular Weight: 352.774 g/mol	logS: -4.32313	SlogP: 1.7069	Reactive groups: 0

Topological Properties
Globularity: 0.319627	Sterimol/B1: 3.71753	Sterimol/B2: 4.06153	Sterimol/B3: 5.44703
Sterimol/B4: 6.56214	Sterimol/L: 12.2243

Surface and Volume Properties
Accessible surface: 525.034	Positive charged surface: 212.019	Negative charged surface: 313.015	Volume: 287.875
Hydrophobic surface: 324.487	Hydrophilic surface: 200.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01686961
ENAMINE-ZINC06623306