MMsINC Database Search


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MMsINC code: MMs01243011

Type: Ionized
Formula: C₁₃H₉ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C13H10ClNO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/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)=14.4938 kcal/mol

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

Topological Properties
Globularity: 0.460056	Sterimol/B1: 3.56702	Sterimol/B2: 4.33367	Sterimol/B3: 5.20049
Sterimol/B4: 6.53707	Sterimol/L: 11.1583

Surface and Volume Properties
Accessible surface: 458.782	Positive charged surface: 168.842	Negative charged surface: 289.94	Volume: 251.125
Hydrophobic surface: 318.55	Hydrophilic surface: 140.232

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:

MMs01243010
ENAMINE-ZINC01618806