MMsINC Database Search


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MMsINC code: MMs01323050

Type: Neutral
Formula: C₂₀H₂₂ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)CCC(OCC(=O)Nc2c(cc(cc2C)C)C)=O)cc1

InChI:

InChI=1/C20H22ClNO5S/c1-13-10-14(2)20(15(3)11-13)22-18(23)12-27-19(24)8-9-28(25,26)17-6-4-16(21)5-7-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.919 kcal/mol

Physical Properties
Molecular Weight: 423.917 g/mol	logS: -5.34124	SlogP: 3.61096	Reactive groups: 1

Topological Properties
Globularity: 0.028522	Sterimol/B1: 3.43519	Sterimol/B2: 3.84492	Sterimol/B3: 4.21118
Sterimol/B4: 5.45073	Sterimol/L: 23.2916

Surface and Volume Properties
Accessible surface: 710.376	Positive charged surface: 372.373	Negative charged surface: 338.002	Volume: 376.25
Hydrophobic surface: 582.41	Hydrophilic surface: 127.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.