MMsINC Database Search


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MMsINC code: MMs00208116

Type: Neutral
Formula: C₂₂H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1ccccc1OCC)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O5S/c1-3-28-21-9-5-4-8-20(21)24(16-22(25)23-15-18-7-6-14-29-18)30(26,27)19-12-10-17(2)11-13-19/h4-14H,3,15-16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9353 kcal/mol

Physical Properties
Molecular Weight: 428.509 g/mol	logS: -5.66585	SlogP: 3.76482	Reactive groups: 0

Topological Properties
Globularity: 0.124704	Sterimol/B1: 2.34946	Sterimol/B2: 2.49407	Sterimol/B3: 7.03772
Sterimol/B4: 9.8095	Sterimol/L: 17.4524

Surface and Volume Properties
Accessible surface: 701.886	Positive charged surface: 405.298	Negative charged surface: 296.588	Volume: 396.125
Hydrophobic surface: 591.065	Hydrophilic surface: 110.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.