MMsINC Database Search


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MMsINC code: MMs00929079

Type: Neutral
Formula: C₂₂H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2c(oc(C(=O)NCCc3ccccc3)c2C)cc1

InChI:

InChI=1/C22H24N2O5S/c1-16-19-15-18(30(26,27)24-11-13-28-14-12-24)7-8-20(19)29-21(16)22(25)23-10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4469 kcal/mol

Physical Properties
Molecular Weight: 428.509 g/mol	logS: -5.32414	SlogP: 2.73459	Reactive groups: 0

Topological Properties
Globularity: 0.0406017	Sterimol/B1: 1.969	Sterimol/B2: 3.02003	Sterimol/B3: 5.0807
Sterimol/B4: 7.24167	Sterimol/L: 22.1794

Surface and Volume Properties
Accessible surface: 706.392	Positive charged surface: 456.576	Negative charged surface: 243.888	Volume: 394.375
Hydrophobic surface: 591.187	Hydrophilic surface: 115.205

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.