MMsINC Database Search


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MMsINC code: MMs02057252

Type: Neutral
Formula: C₁₆H₁₂N₂O₅S

SMILES:

S(=O)(=O)(C)c1ccccc1C(=O)Nc1cc2c(cc1)C(=O)NC2=O

InChI:

InChI=1/C16H12N2O5S/c1-24(22,23)13-5-3-2-4-11(13)15(20)17-9-6-7-10-12(8-9)16(21)18-14(10)19/h2-8H,1H3,(H,17,20)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.022 kcal/mol

Physical Properties
Molecular Weight: 344.347 g/mol	logS: -4.1514	SlogP: 1.226	Reactive groups: 0

Topological Properties
Globularity: 0.0647696	Sterimol/B1: 2.19627	Sterimol/B2: 2.51839	Sterimol/B3: 5.08711
Sterimol/B4: 6.84675	Sterimol/L: 15.778

Surface and Volume Properties
Accessible surface: 535.415	Positive charged surface: 264.129	Negative charged surface: 271.286	Volume: 283.375
Hydrophobic surface: 324.524	Hydrophilic surface: 210.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.