MMsINC Database Search


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MMsINC code: MMs02773254

Type: Neutral
Formula: C₁₈H₂₃N₃O₆S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N(CCC)CCC)cc1)c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C18H23N3O6S2/c1-3-13-20(14-4-2)29(26,27)18-9-5-15(6-10-18)19-28(24,25)17-11-7-16(8-12-17)21(22)23/h5-12,19H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5334 kcal/mol

Physical Properties
Molecular Weight: 441.529 g/mol	logS: -4.80847	SlogP: 3.2063	Reactive groups: 0

Topological Properties
Globularity: 0.106636	Sterimol/B1: 2.32815	Sterimol/B2: 3.88646	Sterimol/B3: 5.02986
Sterimol/B4: 8.31157	Sterimol/L: 17.0149

Surface and Volume Properties
Accessible surface: 669.969	Positive charged surface: 343.064	Negative charged surface: 326.905	Volume: 378
Hydrophobic surface: 409.072	Hydrophilic surface: 260.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.