MMsINC Database Search


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MMsINC code: MMs01072258

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C17H18N2O4S/c1-13(20)19-24(22,23)16-10-8-15(9-11-16)18-17(21)12-7-14-5-3-2-4-6-14/h2-6,8-11H,7,12H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.652 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.7308	SlogP: 2.08267	Reactive groups: 0

Topological Properties
Globularity: 0.0492908	Sterimol/B1: 2.30029	Sterimol/B2: 3.0945	Sterimol/B3: 4.88028
Sterimol/B4: 5.91738	Sterimol/L: 19.7364

Surface and Volume Properties
Accessible surface: 601.888	Positive charged surface: 335.81	Negative charged surface: 266.078	Volume: 311.5
Hydrophobic surface: 449.992	Hydrophilic surface: 151.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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.