MMsINC Database Search


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MMsINC code: MMs02067941

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S1(=O)(=O)N(CCC(=O)Nc2ccc(cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N2O4S/c1-12-6-8-13(9-7-12)18-16(20)10-11-19-17(21)14-4-2-3-5-15(14)24(19,22)23/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1666 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.17874	SlogP: 2.16832	Reactive groups: 0

Topological Properties
Globularity: 0.0353134	Sterimol/B1: 3.31958	Sterimol/B2: 3.44501	Sterimol/B3: 4.09765
Sterimol/B4: 4.48001	Sterimol/L: 19.4329

Surface and Volume Properties
Accessible surface: 582.72	Positive charged surface: 309.628	Negative charged surface: 273.092	Volume: 305.875
Hydrophobic surface: 440.871	Hydrophilic surface: 141.849

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.