MMsINC Database Search


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MMsINC code: MMs00829890

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2C(OC)=O)cc1

InChI:

InChI=1/C14H12ClNO4S/c1-20-14(17)12-4-2-3-5-13(12)16-21(18,19)11-8-6-10(15)7-9-11/h2-9,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3884 kcal/mol

Physical Properties
Molecular Weight: 325.772 g/mol	logS: -4.16274	SlogP: 2.9274	Reactive groups: 0

Topological Properties
Globularity: 0.283557	Sterimol/B1: 2.44824	Sterimol/B2: 4.5198	Sterimol/B3: 5.45359
Sterimol/B4: 7.82505	Sterimol/L: 12.7789

Surface and Volume Properties
Accessible surface: 510.82	Positive charged surface: 260.752	Negative charged surface: 250.068	Volume: 270.5
Hydrophobic surface: 410.648	Hydrophilic surface: 100.172

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.