MMsINC Database Search


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MMsINC code: MMs01444239

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H22N2O4S/c1-4-21(5-2)26(24,25)18-11-9-15(10-12-18)19(23)20-17-8-6-7-16(13-17)14(3)22/h6-13H,4-5H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2201 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.23512	SlogP: 3.172	Reactive groups: 0

Topological Properties
Globularity: 0.057129	Sterimol/B1: 2.34374	Sterimol/B2: 3.70413	Sterimol/B3: 5.26472
Sterimol/B4: 6.33735	Sterimol/L: 18.5374

Surface and Volume Properties
Accessible surface: 628.735	Positive charged surface: 352.318	Negative charged surface: 276.417	Volume: 348.875
Hydrophobic surface: 457.422	Hydrophilic surface: 171.313

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.