MMsINC Database Search


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MMsINC code: MMs02340144

Type: Neutral
Formula: C₂₂H₂₁NO₅S

SMILES:

S(=O)(=O)(N(Cc1cc(OC)ccc1)c1ccccc1C(O)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.989 kcal/mol

Physical Properties
Molecular Weight: 411.478 g/mol	logS: -5.3839	SlogP: 4.36372	Reactive groups: 0

Topological Properties
Globularity: 0.0875353	Sterimol/B1: 3.39127	Sterimol/B2: 3.63124	Sterimol/B3: 4.32157
Sterimol/B4: 8.82056	Sterimol/L: 16.1902

Surface and Volume Properties
Accessible surface: 630.276	Positive charged surface: 384.642	Negative charged surface: 245.635	Volume: 375.625
Hydrophobic surface: 526.127	Hydrophilic surface: 104.149

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: no related molecules available.