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MMsINC code: MMs01355091

Type: Neutral
Formula: C₂₂H₂₁NO₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1OCC)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C22H21NO5S/c1-2-28-21-14-7-6-13-20(21)23(16-17-9-4-3-5-10-17)29(26,27)19-12-8-11-18(15-19)22(24)25/h3-15H,2,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9508 kcal/mol

Physical Properties
Molecular Weight: 411.478 g/mol	logS: -5.23719	SlogP: 4.4454	Reactive groups: 0

Topological Properties
Globularity: 0.130163	Sterimol/B1: 2.31352	Sterimol/B2: 5.23226	Sterimol/B3: 5.8939
Sterimol/B4: 6.05029	Sterimol/L: 16.003

Surface and Volume Properties
Accessible surface: 613.003	Positive charged surface: 355.526	Negative charged surface: 257.477	Volume: 377.625
Hydrophobic surface: 453.36	Hydrophilic surface: 159.643

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

MMs01355092
ENAMINE-ZINC03294489