MMsINC Database Search


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MMsINC code: MMs00792521

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

s1cccc1C(=O)NC(C(=O)Nc1ccccc1C(OC)=O)(C)C

InChI:

InChI=1/C17H18N2O4S/c1-17(2,19-14(20)13-9-6-10-24-13)16(22)18-12-8-5-4-7-11(12)15(21)23-3/h4-10H,1-3H3,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7094 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -4.37026	SlogP: 2.6818	Reactive groups: 0

Topological Properties
Globularity: 0.158172	Sterimol/B1: 2.01983	Sterimol/B2: 3.87358	Sterimol/B3: 6.30949
Sterimol/B4: 7.45328	Sterimol/L: 15.3712

Surface and Volume Properties
Accessible surface: 587.149	Positive charged surface: 339.778	Negative charged surface: 247.371	Volume: 315.125
Hydrophobic surface: 487.082	Hydrophilic surface: 100.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.