MMsINC Database Search


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MMsINC code: MMs02725802

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)cc1C

InChI:

InChI=1/C23H23ClN2O4S/c1-3-26(19-7-5-4-6-8-19)31(28,29)21-12-9-18(10-13-21)25-23(27)16-30-20-11-14-22(24)17(2)15-20/h4-15H,3,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.065 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.39108	SlogP: 4.88112	Reactive groups: 0

Topological Properties
Globularity: 0.0410611	Sterimol/B1: 2.6298	Sterimol/B2: 2.68521	Sterimol/B3: 5.51842
Sterimol/B4: 7.91976	Sterimol/L: 21.4075

Surface and Volume Properties
Accessible surface: 723.039	Positive charged surface: 377.102	Negative charged surface: 345.937	Volume: 414
Hydrophobic surface: 594.913	Hydrophilic surface: 128.126

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: 0

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Ions/Tautomers related molecules: no related molecules available.