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MMsINC code: MMs01658625

Type: Neutral
Formula: C₁₆H₁₄N₂O₅S₂

SMILES:

s1c2c(nc1COC(=O)c1cc(S(=O)(=O)N)ccc1OC)cccc2

InChI:

InChI=1/C16H14N2O5S2/c1-22-13-7-6-10(25(17,20)21)8-11(13)16(19)23-9-15-18-12-4-2-3-5-14(12)24-15/h2-8H,9H2,1H3,(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6509 kcal/mol

Physical Properties
Molecular Weight: 378.429 g/mol	logS: -4.32843	SlogP: 2.5757	Reactive groups: 0

Topological Properties
Globularity: 0.0508985	Sterimol/B1: 2.56288	Sterimol/B2: 3.68163	Sterimol/B3: 4.13119
Sterimol/B4: 9.02549	Sterimol/L: 16.4322

Surface and Volume Properties
Accessible surface: 621.976	Positive charged surface: 350.195	Negative charged surface: 271.782	Volume: 313.75
Hydrophobic surface: 426.115	Hydrophilic surface: 195.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01658626
ENAMINE-ZINC06120526