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MMsINC code: MMs00895346

Type: Ionized
Formula: C₁₈H₂₁N₂O₆S₂-

SMILES:

S(=O)(=O)(CCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O6S2/c1-26-15-4-8-16(9-5-15)27(22,23)13-11-18(21)20-12-10-14-2-6-17(7-3-14)28(19,24)25/h2-9H,10-13H2,1H3,(H3,19,20,21,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5926 kcal/mol

Physical Properties
Molecular Weight: 425.506 g/mol	logS: -3.71081	SlogP: 1.18947	Reactive groups: 0

Topological Properties
Globularity: 0.0348705	Sterimol/B1: 2.39998	Sterimol/B2: 3.83835	Sterimol/B3: 3.88086
Sterimol/B4: 7.15715	Sterimol/L: 23.5941

Surface and Volume Properties
Accessible surface: 706.405	Positive charged surface: 385.198	Negative charged surface: 321.207	Volume: 370.375
Hydrophobic surface: 481.858	Hydrophilic surface: 224.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	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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Parent related molecule:

MMs00895345
CHEMDIV-ZINC02940728