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MMsINC code: MMs02965834

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

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

InChI:

InChI=1/C21H18N2O5S/c1-14-9-11-16(12-10-14)23-29(27,28)17-6-4-5-15(13-17)20(24)22-19-8-3-2-7-18(19)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)=86.9653 kcal/mol

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

Topological Properties
Globularity: 0.106863	Sterimol/B1: 2.41547	Sterimol/B2: 3.50496	Sterimol/B3: 5.8464
Sterimol/B4: 7.19371	Sterimol/L: 18.0899

Surface and Volume Properties
Accessible surface: 647.966	Positive charged surface: 351.02	Negative charged surface: 296.945	Volume: 361.125
Hydrophobic surface: 449.438	Hydrophilic surface: 198.528

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

MMs02965835
PUBCHEM-ZINC02952626