MMsINC Database Search


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MMsINC code: MMs02783770

Type: Neutral
Formula: C₂₃H₂₂Cl₂N₂O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccccc1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C23H22Cl2N2O3S/c1-17-7-9-18(10-8-17)14-26-23(28)16-27(15-19-11-12-21(24)22(25)13-19)31(29,30)20-5-3-2-4-6-20/h2-13H,14-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4005 kcal/mol

Physical Properties
Molecular Weight: 477.412 g/mol	logS: -6.94931	SlogP: 5.34192	Reactive groups: 0

Topological Properties
Globularity: 0.0568606	Sterimol/B1: 3.92726	Sterimol/B2: 3.94587	Sterimol/B3: 6.60824
Sterimol/B4: 8.76429	Sterimol/L: 18.0439

Surface and Volume Properties
Accessible surface: 739.913	Positive charged surface: 356.579	Negative charged surface: 383.334	Volume: 425.125
Hydrophobic surface: 651.452	Hydrophilic surface: 88.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.