MMsINC Database Search


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MMsINC code: MMs00568860

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O6S/c1-3-26-18(21)12-17(14-6-4-13(2)5-7-14)19-27(24,25)16-10-8-15(9-11-16)20(22)23/h4-11,17,19H,3,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4417 kcal/mol

Physical Properties
Molecular Weight: 392.432 g/mol	logS: -4.87221	SlogP: 2.97152	Reactive groups: 1

Topological Properties
Globularity: 0.124858	Sterimol/B1: 2.15138	Sterimol/B2: 3.68704	Sterimol/B3: 5.42075
Sterimol/B4: 9.24603	Sterimol/L: 16.5342

Surface and Volume Properties
Accessible surface: 618.873	Positive charged surface: 331.572	Negative charged surface: 287.301	Volume: 346.25
Hydrophobic surface: 430.256	Hydrophilic surface: 188.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.