MMsINC Database Search


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MMsINC code: MMs02058170

Type: Neutral
Formula: C₁₉H₁₆N₂O₆S

SMILES:

S(=O)(=O)(C(CNC(=O)c1ccc([N+](=O)[O-])cc1)c1occc1)c1ccccc1

InChI:

InChI=1/C19H16N2O6S/c22-19(14-8-10-15(11-9-14)21(23)24)20-13-18(17-7-4-12-27-17)28(25,26)16-5-2-1-3-6-16/h1-12,18H,13H2,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0399 kcal/mol

Physical Properties
Molecular Weight: 400.411 g/mol	logS: -5.77574	SlogP: 3.2283	Reactive groups: 0

Topological Properties
Globularity: 0.041172	Sterimol/B1: 2.70103	Sterimol/B2: 3.77503	Sterimol/B3: 4.04045
Sterimol/B4: 8.04074	Sterimol/L: 17.6078

Surface and Volume Properties
Accessible surface: 620.732	Positive charged surface: 279.707	Negative charged surface: 341.024	Volume: 342.625
Hydrophobic surface: 455.308	Hydrophilic surface: 165.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.