MMsINC Database Search


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MMsINC code: MMs01665425

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCC)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H22N2O4S/c1-3-20-19(23)14-21(13-16-7-5-4-6-8-16)26(24,25)18-11-9-17(10-12-18)15(2)22/h4-12H,3,13-14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6102 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.87839	SlogP: 2.4826	Reactive groups: 0

Topological Properties
Globularity: 0.0683257	Sterimol/B1: 2.00996	Sterimol/B2: 3.13676	Sterimol/B3: 4.56296
Sterimol/B4: 10.1959	Sterimol/L: 17.0712

Surface and Volume Properties
Accessible surface: 620.854	Positive charged surface: 364.098	Negative charged surface: 256.755	Volume: 352.125
Hydrophobic surface: 474.669	Hydrophilic surface: 146.185

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.