MMsINC Database Search


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MMsINC code: MMs01265607

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(OCC)c(N2CCOCC2)cc1OCC)c1cc(ccc1)C

InChI:

InChI=1/C21H28N2O5S/c1-4-27-20-15-19(23-9-11-26-12-10-23)21(28-5-2)14-18(20)22-29(24,25)17-8-6-7-16(3)13-17/h6-8,13-15,22H,4-5,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.951 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -4.49471	SlogP: 3.42982	Reactive groups: 0

Topological Properties
Globularity: 0.302374	Sterimol/B1: 2.18475	Sterimol/B2: 2.77776	Sterimol/B3: 6.55484
Sterimol/B4: 12.0942	Sterimol/L: 14.649

Surface and Volume Properties
Accessible surface: 690.168	Positive charged surface: 483.545	Negative charged surface: 206.623	Volume: 393.5
Hydrophobic surface: 539.737	Hydrophilic surface: 150.431

Pharmacophoric Properties
Hydrogen bond donors: 1	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.