MMsINC Database Search


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MMsINC code: MMs00225784

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₄S₃

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)Cc1sccc1

InChI:

InChI=1/C22H25ClN2O4S3/c1-3-24(4-2)31(26,27)20-11-13-21(14-12-20)32(28,29)25(17-19-9-7-15-30-19)16-18-8-5-6-10-22(18)23/h5-15H,3-4,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0667 kcal/mol

Physical Properties
Molecular Weight: 513.103 g/mol	logS: -5.94318	SlogP: 5.3559	Reactive groups: 0

Topological Properties
Globularity: 0.0583303	Sterimol/B1: 2.70438	Sterimol/B2: 3.9411	Sterimol/B3: 4.78434
Sterimol/B4: 8.87174	Sterimol/L: 19.3011

Surface and Volume Properties
Accessible surface: 693.797	Positive charged surface: 356.336	Negative charged surface: 337.46	Volume: 442.875
Hydrophobic surface: 550.441	Hydrophilic surface: 143.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.