MMsINC Database Search


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MMsINC code: MMs02748826

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C23H23ClN2O4S/c24-20-8-6-19(7-9-20)16-25-23(27)17-30-21-10-12-22(13-11-21)31(28,29)26-15-14-18-4-2-1-3-5-18/h1-13,26H,14-17H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5724 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -5.77737	SlogP: 3.82257	Reactive groups: 0

Topological Properties
Globularity: 0.046611	Sterimol/B1: 2.55272	Sterimol/B2: 3.49371	Sterimol/B3: 4.44007
Sterimol/B4: 10.5276	Sterimol/L: 19.7745

Surface and Volume Properties
Accessible surface: 778.478	Positive charged surface: 398.993	Negative charged surface: 379.485	Volume: 415.75
Hydrophobic surface: 632.338	Hydrophilic surface: 146.14

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.