MMsINC Database Search


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MMsINC code: MMs02889212

Type: Neutral
Formula: C₂₂H₁₆ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(-c3c4c(ccc3O)cccc4)c(O)cc2)cc1

InChI:

InChI=1/C22H16ClNO4S/c23-15-6-9-17(10-7-15)29(27,28)24-16-8-12-20(25)19(13-16)22-18-4-2-1-3-14(18)5-11-21(22)26/h1-13,24-26H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7458 kcal/mol

Physical Properties
Molecular Weight: 425.892 g/mol	logS: -7.36137	SlogP: 5.3722	Reactive groups: 0

Topological Properties
Globularity: 0.144389	Sterimol/B1: 3.14745	Sterimol/B2: 3.80795	Sterimol/B3: 5.57536
Sterimol/B4: 6.6832	Sterimol/L: 15.4582

Surface and Volume Properties
Accessible surface: 625.882	Positive charged surface: 300.187	Negative charged surface: 317.997	Volume: 367.375
Hydrophobic surface: 475.305	Hydrophilic surface: 150.577

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.