MMsINC Database Search


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MMsINC code: MMs00109893

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)C(C)C)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C17H18N2O4S/c1-12(2)16(20)19-24(22,23)15-10-8-14(9-11-15)18-17(21)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4101 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -4.19095	SlogP: 2.3998	Reactive groups: 0

Topological Properties
Globularity: 0.0639041	Sterimol/B1: 2.02816	Sterimol/B2: 3.2886	Sterimol/B3: 5.76712
Sterimol/B4: 6.44748	Sterimol/L: 17.3627

Surface and Volume Properties
Accessible surface: 588.911	Positive charged surface: 319.218	Negative charged surface: 269.693	Volume: 312
Hydrophobic surface: 419.221	Hydrophilic surface: 169.69

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.