MMsINC Database Search


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MMsINC code: MMs02763992

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2cc(ccc2C)C)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-16-7-8-17(2)22(13-16)26-31(28,29)20-11-9-19(10-12-20)30-15-23(27)25-14-18-5-3-4-6-21(18)24/h3-13,26H,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4336 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.40625	SlogP: 4.71924	Reactive groups: 0

Topological Properties
Globularity: 0.0831141	Sterimol/B1: 2.50199	Sterimol/B2: 3.02402	Sterimol/B3: 6.31597
Sterimol/B4: 9.09728	Sterimol/L: 18.7554

Surface and Volume Properties
Accessible surface: 734.008	Positive charged surface: 381.83	Negative charged surface: 352.179	Volume: 413
Hydrophobic surface: 600.201	Hydrophilic surface: 133.807

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: 0

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Ions/Tautomers related molecules: no related molecules available.