MMsINC Database Search


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MMsINC code: MMs00358261

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1cc(NC(=O)CS(=O)(=O)c2ccc(cc2)C)c(N2CCOCC2)cc1

InChI:

InChI=1/C19H21ClN2O4S/c1-14-2-5-16(6-3-14)27(24,25)13-19(23)21-17-12-15(20)4-7-18(17)22-8-10-26-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.276 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.9491	SlogP: 2.89742	Reactive groups: 0

Topological Properties
Globularity: 0.0591337	Sterimol/B1: 3.24974	Sterimol/B2: 3.77558	Sterimol/B3: 4.28524
Sterimol/B4: 8.53056	Sterimol/L: 17.3004

Surface and Volume Properties
Accessible surface: 665.621	Positive charged surface: 388.238	Negative charged surface: 277.383	Volume: 359.375
Hydrophobic surface: 557.197	Hydrophilic surface: 108.424

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: 1

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Ions/Tautomers related molecules: no related molecules available.