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MMsINC code: MMs00860229

Type: Neutral
Formula: C₂₂H₂₁NO₅S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C22H21NO5S/c1-16-7-5-6-10-21(16)28-18-11-13-19(14-12-18)29(26,27)23-20(22(24)25)15-17-8-3-2-4-9-17/h2-14,20,23H,15H2,1H3,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9913 kcal/mol

Physical Properties
Molecular Weight: 411.478 g/mol	logS: -4.99125	SlogP: 3.76149	Reactive groups: 0

Topological Properties
Globularity: 0.118557	Sterimol/B1: 3.08731	Sterimol/B2: 3.51505	Sterimol/B3: 5.42276
Sterimol/B4: 6.95302	Sterimol/L: 16.0237

Surface and Volume Properties
Accessible surface: 628.612	Positive charged surface: 358.049	Negative charged surface: 270.564	Volume: 378.125
Hydrophobic surface: 475.046	Hydrophilic surface: 153.566

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00860230
CHEMDIV-ZINC00953556