MMsINC Database Search


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MMsINC code: MMs02663660

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1ccc(cc1NS(=O)(=O)c1ccccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9682 kcal/mol

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

Topological Properties
Globularity: 0.178911	Sterimol/B1: 3.16007	Sterimol/B2: 4.2601	Sterimol/B3: 4.31012
Sterimol/B4: 7.17419	Sterimol/L: 13.8948

Surface and Volume Properties
Accessible surface: 513.042	Positive charged surface: 253.597	Negative charged surface: 259.444	Volume: 272
Hydrophobic surface: 398.56	Hydrophilic surface: 114.482

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.