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MMsINC code: MMs02882968

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N(C)c2ccccc2)cc1C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C20H18N2O5S2/c1-22(16-5-3-2-4-6-16)29(26,27)17-11-18(28-13-17)19(23)21-12-14-7-9-15(10-8-14)20(24)25/h2-11,13H,12H2,1H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9036 kcal/mol

Physical Properties
Molecular Weight: 430.505 g/mol	logS: -4.8124	SlogP: 3.4678	Reactive groups: 0

Topological Properties
Globularity: 0.0559894	Sterimol/B1: 2.84898	Sterimol/B2: 2.87036	Sterimol/B3: 5.26013
Sterimol/B4: 7.47464	Sterimol/L: 20.0639

Surface and Volume Properties
Accessible surface: 670.733	Positive charged surface: 338.781	Negative charged surface: 331.952	Volume: 373.125
Hydrophobic surface: 469.123	Hydrophilic surface: 201.61

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

MMs02882969
PUBCHEM-ZINC02184339