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MMsINC code: MMs02786305

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H18N2O5S/c1-14-5-2-3-8-19(14)23-29(27,28)18-7-4-6-16(13-18)20(24)22-17-11-9-15(10-12-17)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)=89.1663 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -5.14658	SlogP: 3.74632	Reactive groups: 0

Topological Properties
Globularity: 0.103673	Sterimol/B1: 2.50654	Sterimol/B2: 4.62957	Sterimol/B3: 6.45004
Sterimol/B4: 6.74295	Sterimol/L: 17.6855

Surface and Volume Properties
Accessible surface: 643.293	Positive charged surface: 332.849	Negative charged surface: 310.445	Volume: 360.875
Hydrophobic surface: 440.266	Hydrophilic surface: 203.027

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

MMs02786306
PUBCHEM-ZINC01196401