MMsINC Database Search


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MMsINC code: MMs02052043

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C19H19ClN2O4S/c20-16-6-5-15(13-18(16)27(24,25)21-9-11-26-12-10-21)19(23)22-8-7-14-3-1-2-4-17(14)22/h1-6,13H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.669 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -4.37208	SlogP: 2.56377	Reactive groups: 0

Topological Properties
Globularity: 0.042867	Sterimol/B1: 3.01715	Sterimol/B2: 3.33316	Sterimol/B3: 4.53541
Sterimol/B4: 6.43539	Sterimol/L: 17.9683

Surface and Volume Properties
Accessible surface: 594.071	Positive charged surface: 361.481	Negative charged surface: 232.59	Volume: 347
Hydrophobic surface: 501.678	Hydrophilic surface: 92.393

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: 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.