MMsINC Database Search


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MMsINC code: MMs00124098

Type: Ionized
Formula: C₁₃H₉ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2)cc1C(=O)[O-]

InChI:

InChI=1/C13H10ClNO4S/c14-12-7-6-10(8-11(12)13(16)17)20(18,19)15-9-4-2-1-3-5-9/h1-8,15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3925 kcal/mol

Physical Properties
Molecular Weight: 310.737 g/mol	logS: -4.01086	SlogP: 1.5043	Reactive groups: 0

Topological Properties
Globularity: 0.381901	Sterimol/B1: 2.60352	Sterimol/B2: 4.27235	Sterimol/B3: 4.3078
Sterimol/B4: 7.06799	Sterimol/L: 11.9012

Surface and Volume Properties
Accessible surface: 465.465	Positive charged surface: 178.459	Negative charged surface: 287.007	Volume: 252.125
Hydrophobic surface: 302.979	Hydrophilic surface: 162.486

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:

MMs00124097
ASINEX-ZINC00360236