MMsINC Database Search


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MMsINC code: MMs01376122

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1ccccc1NS(=O)(=O)c1ccccc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6238 kcal/mol

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

Topological Properties
Globularity: 0.269999	Sterimol/B1: 3.20693	Sterimol/B2: 3.40817	Sterimol/B3: 4.91362
Sterimol/B4: 7.76297	Sterimol/L: 12.4179

Surface and Volume Properties
Accessible surface: 484.84	Positive charged surface: 258.707	Negative charged surface: 226.133	Volume: 270.75
Hydrophobic surface: 406.04	Hydrophilic surface: 78.8

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.