MMsINC Database Search


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MMsINC code: MMs03005317

Type: Neutral
Formula: C₁₈H₂₂N₂O₆S

SMILES:

S(=O)(=O)(NC(C(O)c1ccc([N+](=O)[O-])cc1)CO)c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H22N2O6S/c1-11-8-12(2)18(13(3)9-11)27(25,26)19-16(10-21)17(22)14-4-6-15(7-5-14)20(23)24/h4-9,16-17,19,21-22H,10H2,1-3H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.796 kcal/mol

Physical Properties
Molecular Weight: 394.448 g/mol	logS: -4.17077	SlogP: 1.98836	Reactive groups: 0

Topological Properties
Globularity: 0.182406	Sterimol/B1: 3.69499	Sterimol/B2: 4.42629	Sterimol/B3: 4.76731
Sterimol/B4: 5.27939	Sterimol/L: 16.5165

Surface and Volume Properties
Accessible surface: 591.877	Positive charged surface: 321.134	Negative charged surface: 270.743	Volume: 346.375
Hydrophobic surface: 400.939	Hydrophilic surface: 190.938

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.