MMsINC Database Search


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MMsINC code: MMs02068027

Type: Neutral
Formula: C₁₇H₁₆N₂O₅S

SMILES:

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

InChI:

InChI=1/C17H16N2O5S/c1-11(16(20)18-12-7-9-13(24-2)10-8-12)19-17(21)14-5-3-4-6-15(14)25(19,22)23/h3-11H,1-2H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1055 kcal/mol

Physical Properties
Molecular Weight: 360.39 g/mol	logS: -4.20049	SlogP: 1.8669	Reactive groups: 0

Topological Properties
Globularity: 0.0710557	Sterimol/B1: 2.15054	Sterimol/B2: 3.48451	Sterimol/B3: 4.91524
Sterimol/B4: 7.6015	Sterimol/L: 16.9863

Surface and Volume Properties
Accessible surface: 586.334	Positive charged surface: 327.867	Negative charged surface: 258.467	Volume: 311.875
Hydrophobic surface: 442.311	Hydrophilic surface: 144.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.