MMsINC Database Search


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MMsINC code: MMs01993165

Type: Neutral
Formula: C₁₆H₁₆ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2c(cc(cc2C)C)C)cc1C(O)=O

InChI:

InChI=1/C16H16ClNO4S/c1-9-6-10(2)15(11(3)7-9)18-23(21,22)12-4-5-14(17)13(8-12)16(19)20/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)=65.2038 kcal/mol

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

Topological Properties
Globularity: 0.315562	Sterimol/B1: 3.14439	Sterimol/B2: 4.495	Sterimol/B3: 4.52858
Sterimol/B4: 7.49108	Sterimol/L: 13.2097

Surface and Volume Properties
Accessible surface: 525.329	Positive charged surface: 271.031	Negative charged surface: 254.298	Volume: 302.625
Hydrophobic surface: 379.72	Hydrophilic surface: 145.609

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

MMs01993166
IFLAB-ZINC02685279