MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00174173

Type: Neutral
Formula: C₂₅H₁₉N₃O₆S

SMILES:

S(=O)(=O)(Nc1ccc(Oc2ccccc2)cc1)c1cc(ccc1)C(=O)Nc1cc([N+](=O)
[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.091 kcal/mol

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

Topological Properties
Globularity: 0.0672551	Sterimol/B1: 2.28158	Sterimol/B2: 3.75622	Sterimol/B3: 5.05168
Sterimol/B4: 7.98766	Sterimol/L: 23.1037

Surface and Volume Properties
Accessible surface: 754.645	Positive charged surface: 356.831	Negative charged surface: 397.814	Volume: 425.5
Hydrophobic surface: 557.205	Hydrophilic surface: 197.44

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.