MMsINC Database Search


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MMsINC code: MMs00176390

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)N1CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C21H26N2O5S/c1-27-19-7-9-20(10-8-19)29(25,26)23(12-11-18-5-3-2-4-6-18)17-21(24)22-13-15-28-16-14-22/h2-10H,11-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6671 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -3.53625	SlogP: 1.78737	Reactive groups: 0

Topological Properties
Globularity: 0.182547	Sterimol/B1: 2.29345	Sterimol/B2: 2.51681	Sterimol/B3: 6.71871
Sterimol/B4: 11.9761	Sterimol/L: 15.3635

Surface and Volume Properties
Accessible surface: 679.511	Positive charged surface: 465.345	Negative charged surface: 214.165	Volume: 390.625
Hydrophobic surface: 595.139	Hydrophilic surface: 84.372

Pharmacophoric Properties
Hydrogen bond donors: 0	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.