MMsINC Database Search


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MMsINC code: MMs00192778

Type: Neutral
Formula: C₂₅H₁₉N₃O₆S

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)c2ccccc2)cc1)c1ccc(Oc2ccc([N+](=O)[O-
])cc2)cc1

InChI:

InChI=1/C25H19N3O6S/c29-25(18-4-2-1-3-5-18)26-19-6-8-20(9-7-19)27-35(32,33)24-16-14-23(15-17-24)34-22-12-10-21(11-13-22)28(30)31/h1-17,27H,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.269 kcal/mol

Physical Properties
Molecular Weight: 489.508 g/mol	logS: -7.58965	SlogP: 5.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0806001	Sterimol/B1: 3.86377	Sterimol/B2: 4.23925	Sterimol/B3: 5.23835
Sterimol/B4: 9.88072	Sterimol/L: 17.5803

Surface and Volume Properties
Accessible surface: 755.33	Positive charged surface: 358.303	Negative charged surface: 397.026	Volume: 426.875
Hydrophobic surface: 554.612	Hydrophilic surface: 200.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.