MMsINC Database Search


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MMsINC code: MMs00900941

Type: Neutral
Formula: C₂₀H₂₄ClNO₅S

SMILES:

Clc1ccc(cc1)CS(=O)(=O)CCC(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H24ClNO5S/c1-26-18-8-5-15(13-19(18)27-2)9-11-22-20(23)10-12-28(24,25)14-16-3-6-17(21)7-4-16/h3-8,13H,9-12,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6286 kcal/mol

Physical Properties
Molecular Weight: 425.933 g/mol	logS: -4.18852	SlogP: 3.28737	Reactive groups: 0

Topological Properties
Globularity: 0.023447	Sterimol/B1: 2.2165	Sterimol/B2: 2.22202	Sterimol/B3: 4.62051
Sterimol/B4: 7.30571	Sterimol/L: 24.6114

Surface and Volume Properties
Accessible surface: 740.464	Positive charged surface: 466.111	Negative charged surface: 274.353	Volume: 385.875
Hydrophobic surface: 618.363	Hydrophilic surface: 122.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.