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MMsINC code: MMs01082599

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(O)=O)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C20H18N2O5S/c1-28(26,27)22(18-12-6-8-14-7-2-3-9-15(14)18)13-19(23)21-17-11-5-4-10-16(17)20(24)25/h2-12H,13H2,1H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.102 kcal/mol

Physical Properties
Molecular Weight: 398.439 g/mol	logS: -5.14215	SlogP: 2.9427	Reactive groups: 0

Topological Properties
Globularity: 0.166251	Sterimol/B1: 2.48984	Sterimol/B2: 4.31333	Sterimol/B3: 5.20812
Sterimol/B4: 8.11708	Sterimol/L: 16.2728

Surface and Volume Properties
Accessible surface: 617.138	Positive charged surface: 324.12	Negative charged surface: 284.098	Volume: 348.875
Hydrophobic surface: 450.535	Hydrophilic surface: 166.603

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01082600
CHEMSTAR-ZINC02982576