MMsINC Database Search


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MMsINC code: MMs00212112

Type: Neutral
Formula: C₂₀H₁₉N₃O₆S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2cc3c(cc2)cccc3)CC1)c1ccc([N+](=O)
[O-])cc1

InChI:

InChI=1/C20H19N3O6S2/c24-23(25)18-6-9-19(10-7-18)30(26,27)21-11-13-22(14-12-21)31(28,29)20-8-5-16-3-1-2-4-17(16)15-20/h1-10,15H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9913 kcal/mol

Physical Properties
Molecular Weight: 461.519 g/mol	logS: -5.82329	SlogP: 2.4432	Reactive groups: 0

Topological Properties
Globularity: 0.0412795	Sterimol/B1: 3.41064	Sterimol/B2: 3.71511	Sterimol/B3: 4.75862
Sterimol/B4: 5.23729	Sterimol/L: 21.1506

Surface and Volume Properties
Accessible surface: 671.904	Positive charged surface: 307.681	Negative charged surface: 353.152	Volume: 382.75
Hydrophobic surface: 484.705	Hydrophilic surface: 187.199

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.