MMsINC Database Search


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MMsINC code: MMs02101672

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NCc1onc(c1)-c1ccc(OC)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2573 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.23559	SlogP: 3.0951	Reactive groups: 0

Topological Properties
Globularity: 0.0425246	Sterimol/B1: 2.54684	Sterimol/B2: 4.09366	Sterimol/B3: 4.24323
Sterimol/B4: 6.6647	Sterimol/L: 17.7536

Surface and Volume Properties
Accessible surface: 594.432	Positive charged surface: 319.979	Negative charged surface: 274.452	Volume: 306.75
Hydrophobic surface: 465.582	Hydrophilic surface: 128.85

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.