MMsINC Database Search


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MMsINC code: MMs02727768

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1cc(ccc1)C)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H19ClN2O4S/c1-14-4-3-5-17(12-14)24-29(26,27)20-13-15(6-11-19(20)22)21(25)23-16-7-9-18(28-2)10-8-16/h3-13,24H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9277 kcal/mol

Physical Properties
Molecular Weight: 430.912 g/mol	logS: -6.2753	SlogP: 4.71012	Reactive groups: 0

Topological Properties
Globularity: 0.0608759	Sterimol/B1: 2.47337	Sterimol/B2: 3.7087	Sterimol/B3: 4.3967
Sterimol/B4: 9.18832	Sterimol/L: 18.869

Surface and Volume Properties
Accessible surface: 668.88	Positive charged surface: 354.271	Negative charged surface: 314.609	Volume: 375.875
Hydrophobic surface: 545.514	Hydrophilic surface: 123.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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.