MMsINC Database Search


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MMsINC code: MMs00163956

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc(ccc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H18N2O5S/c1-14-8-10-17(11-9-14)22-20(24)15-4-3-7-19(13-15)29(27,28)23-18-6-2-5-16(12-18)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.092 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -5.46003	SlogP: 3.74632	Reactive groups: 0

Topological Properties
Globularity: 0.105604	Sterimol/B1: 4.047	Sterimol/B2: 4.71556	Sterimol/B3: 5.02999
Sterimol/B4: 7.24744	Sterimol/L: 16.1241

Surface and Volume Properties
Accessible surface: 654.781	Positive charged surface: 348.009	Negative charged surface: 306.772	Volume: 363.375
Hydrophobic surface: 445.483	Hydrophilic surface: 209.298

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00163957
ASINEX-ZINC00786454