MMsINC Database Search


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MMsINC code: MMs00124097

Type: Neutral
Formula: C₁₃H₁₀ClNO₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4123 kcal/mol

Physical Properties
Molecular Weight: 311.745 g/mol	logS: -3.75041	SlogP: 2.839	Reactive groups: 0

Topological Properties
Globularity: 0.2308	Sterimol/B1: 3.47224	Sterimol/B2: 3.9653	Sterimol/B3: 5.38276
Sterimol/B4: 5.76543	Sterimol/L: 12.5179

Surface and Volume Properties
Accessible surface: 483.405	Positive charged surface: 221.821	Negative charged surface: 261.585	Volume: 251.25
Hydrophobic surface: 315.366	Hydrophilic surface: 168.039

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00124098
ASINEX-ZINC00360236