MMsINC Database Search


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MMsINC code: MMs01790727

Type: Neutral
Formula: C₁₈H₁₆N₂O₇S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NCC2=CC(Oc3c2cc(O)c(O)c3)=O)cc1

InChI:

InChI=1/C18H16N2O7S/c1-10(21)20-28(25,26)13-4-2-12(3-5-13)19-9-11-6-18(24)27-17-8-16(23)15(22)7-14(11)17/h2-8,19,22-23H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1503 kcal/mol

Physical Properties
Molecular Weight: 404.399 g/mol	logS: -4.08003	SlogP: 1.3371	Reactive groups: 0

Topological Properties
Globularity: 0.0605885	Sterimol/B1: 2.68258	Sterimol/B2: 2.73294	Sterimol/B3: 4.71367
Sterimol/B4: 7.84173	Sterimol/L: 16.6132

Surface and Volume Properties
Accessible surface: 626.984	Positive charged surface: 337.764	Negative charged surface: 289.22	Volume: 335.5
Hydrophobic surface: 337.652	Hydrophilic surface: 289.332

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.