MMsINC Database Search


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

MMsINC code: MMs03303692

Type: Ionized
Formula: C₁₅H₁₃ClNO₆S-

SMILES:

Clc1ccc(S(=O)(=O)NC(Cc2cc(O)c(O)cc2)C(=O)[O-])cc1

InChI:

InChI=1/C15H14ClNO6S/c16-10-2-4-11(5-3-10)24(22,23)17-12(15(20)21)7-9-1-6-13(18)14(19)8-9/h1-6,8,12,17-19H,7H2,(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7907 kcal/mol

Physical Properties
Molecular Weight: 370.789 g/mol	logS: -3.31891	SlogP: 0.39067	Reactive groups: 0

Topological Properties
Globularity: 0.152675	Sterimol/B1: 3.09795	Sterimol/B2: 3.49983	Sterimol/B3: 5.29981
Sterimol/B4: 5.75346	Sterimol/L: 15.7634

Surface and Volume Properties
Accessible surface: 546.408	Positive charged surface: 234.297	Negative charged surface: 312.111	Volume: 299.625
Hydrophobic surface: 330.621	Hydrophilic surface: 215.787

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03303691
PUBCHEM-ZINC05547009