MMsINC Database Search


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MMsINC code: MMs01697090

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S₂

SMILES:

S(C\C=C\c1ccccc1)c1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]

InChI:

InChI=1/C19H22N2O4S2/c1-3-20(4-2)27(24,25)17-12-13-19(18(15-17)21(22)23)26-14-8-11-16-9-6-5-7-10-16/h5-13,15H,3-4,14H2,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7639 kcal/mol

Physical Properties
Molecular Weight: 406.527 g/mol	logS: -6.03821	SlogP: 4.4308	Reactive groups: 0

Topological Properties
Globularity: 0.0555966	Sterimol/B1: 2.30423	Sterimol/B2: 5.37678	Sterimol/B3: 5.62108
Sterimol/B4: 6.36797	Sterimol/L: 19.9902

Surface and Volume Properties
Accessible surface: 659.063	Positive charged surface: 337.224	Negative charged surface: 321.839	Volume: 369.375
Hydrophobic surface: 457.719	Hydrophilic surface: 201.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.