MMsINC Database Search


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MMsINC code: MMs00141438

Type: Neutral
Formula: C₁₁H₈ClNO₃S₂

SMILES:

Clc1ccccc1C(=O)NS(=O)(=O)c1sccc1

InChI:

InChI=1/C11H8ClNO3S2/c12-9-5-2-1-4-8(9)11(14)13-18(15,16)10-6-3-7-17-10/h1-7H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5229 kcal/mol

Physical Properties
Molecular Weight: 301.774 g/mol	logS: -4.27726	SlogP: 2.5202	Reactive groups: 0

Topological Properties
Globularity: 0.110622	Sterimol/B1: 2.76843	Sterimol/B2: 3.61238	Sterimol/B3: 5.2992
Sterimol/B4: 5.50949	Sterimol/L: 13.153

Surface and Volume Properties
Accessible surface: 464.43	Positive charged surface: 170.989	Negative charged surface: 293.44	Volume: 234.875
Hydrophobic surface: 374.508	Hydrophilic surface: 89.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.