MMsINC Database Search


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MMsINC code: MMs02522140

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C18H20N2O4S/c1-14(21)16-9-6-10-17(11-16)19-18(22)13-20(25(2,23)24)12-15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1568 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.55118	SlogP: 2.5559	Reactive groups: 0

Topological Properties
Globularity: 0.043876	Sterimol/B1: 2.21309	Sterimol/B2: 4.37306	Sterimol/B3: 5.06322
Sterimol/B4: 6.14013	Sterimol/L: 17.5244

Surface and Volume Properties
Accessible surface: 601.064	Positive charged surface: 330.398	Negative charged surface: 270.666	Volume: 332.25
Hydrophobic surface: 468.759	Hydrophilic surface: 132.305

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.