MMsINC Database Search


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MMsINC code: MMs02068025

Type: Neutral
Formula: C₁₇H₁₆N₂O₅S

SMILES:

S1(=O)(=O)N(C(C(=O)Nc2cc(OC)ccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N2O5S/c1-11(16(20)18-12-6-5-7-13(10-12)24-2)19-17(21)14-8-3-4-9-15(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)=73.6834 kcal/mol

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

Topological Properties
Globularity: 0.0769521	Sterimol/B1: 2.14516	Sterimol/B2: 3.70777	Sterimol/B3: 4.74152
Sterimol/B4: 8.59074	Sterimol/L: 15.8931

Surface and Volume Properties
Accessible surface: 586.992	Positive charged surface: 327.395	Negative charged surface: 259.597	Volume: 310
Hydrophobic surface: 442.07	Hydrophilic surface: 144.922

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.