MMsINC Database Search


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MMsINC code: MMs02780350

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)NCc2ccccc2C)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-17-5-3-4-6-18(17)15-25-23(27)16-26(20-9-7-19(24)8-10-20)31(28,29)22-13-11-21(30-2)12-14-22/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)=99.7233 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.32136	SlogP: 4.43512	Reactive groups: 0

Topological Properties
Globularity: 0.131353	Sterimol/B1: 3.10997	Sterimol/B2: 4.99084	Sterimol/B3: 6.3149
Sterimol/B4: 10.162	Sterimol/L: 15.6029

Surface and Volume Properties
Accessible surface: 708.598	Positive charged surface: 381.75	Negative charged surface: 326.848	Volume: 415.875
Hydrophobic surface: 610.921	Hydrophilic surface: 97.677

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.