MMsINC Database Search


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MMsINC code: MMs01665556

Type: Neutral
Formula: C₁₆H₁₆ClNO₄S

SMILES:

Clc1cccc(NS(=O)(=O)c2cc(cc(C)c2C)C(O)=O)c1C

InChI:

InChI=1/C16H16ClNO4S/c1-9-7-12(16(19)20)8-15(10(9)2)23(21,22)18-14-6-4-5-13(17)11(14)3/h4-8,18H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9037 kcal/mol

Physical Properties
Molecular Weight: 353.826 g/mol	logS: -4.54527	SlogP: 3.76426	Reactive groups: 0

Topological Properties
Globularity: 0.158252	Sterimol/B1: 2.28683	Sterimol/B2: 2.90016	Sterimol/B3: 6.05234
Sterimol/B4: 6.98085	Sterimol/L: 13.9838

Surface and Volume Properties
Accessible surface: 536.784	Positive charged surface: 248.249	Negative charged surface: 288.535	Volume: 300.625
Hydrophobic surface: 376.515	Hydrophilic surface: 160.269

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

MMs01665557
ENAMINE-ZINC06509186