MMsINC Database Search


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MMsINC code: MMs01209146

Type: Neutral
Formula: C₂₀H₁₆N₂O₅S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)-c1ccc(NC(=O)c2occc2)cc1

InChI:

InChI=1/C20H16N2O5S/c1-2-28(24,25)15-9-10-17-16(12-15)22-20(27-17)13-5-7-14(8-6-13)21-19(23)18-4-3-11-26-18/h3-12H,2H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6828 kcal/mol

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -6.89001	SlogP: 4.1337	Reactive groups: 0

Topological Properties
Globularity: 0.0118239	Sterimol/B1: 2.44603	Sterimol/B2: 2.81948	Sterimol/B3: 4.18092
Sterimol/B4: 5.9121	Sterimol/L: 22.8321

Surface and Volume Properties
Accessible surface: 656.802	Positive charged surface: 345.485	Negative charged surface: 311.316	Volume: 346
Hydrophobic surface: 484.867	Hydrophilic surface: 171.935

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.