MMsINC Database Search


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MMsINC code: MMs02778532

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₅S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C23H23ClN2O5S/c1-30-20-11-13-21(14-12-20)32(28,29)26(19-9-7-18(24)8-10-19)16-23(27)25-15-17-5-3-4-6-22(17)31-2/h3-14H,15-16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.586 kcal/mol

Physical Properties
Molecular Weight: 474.965 g/mol	logS: -5.89782	SlogP: 4.1353	Reactive groups: 0

Topological Properties
Globularity: 0.0871758	Sterimol/B1: 2.01859	Sterimol/B2: 2.80117	Sterimol/B3: 5.46584
Sterimol/B4: 13.0783	Sterimol/L: 17.1663

Surface and Volume Properties
Accessible surface: 754.139	Positive charged surface: 448.763	Negative charged surface: 305.376	Volume: 424.25
Hydrophobic surface: 654.841	Hydrophilic surface: 99.298

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.