MMsINC Database Search


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MMsINC code: MMs00169943

Type: Neutral
Formula: C₁₇H₁₆N₂O₅S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2ccc(OCC)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N2O5S/c1-2-24-13-9-7-12(8-10-13)18-16(20)11-19-17(21)14-5-3-4-6-15(14)25(19,22)23/h3-10H,2,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2547 kcal/mol

Physical Properties
Molecular Weight: 360.39 g/mol	logS: -4.20049	SlogP: 1.8685	Reactive groups: 0

Topological Properties
Globularity: 0.0535094	Sterimol/B1: 2.46964	Sterimol/B2: 4.08255	Sterimol/B3: 4.08779
Sterimol/B4: 5.83158	Sterimol/L: 19.1537

Surface and Volume Properties
Accessible surface: 595.374	Positive charged surface: 332.138	Negative charged surface: 263.236	Volume: 311.25
Hydrophobic surface: 423.28	Hydrophilic surface: 172.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.