MMsINC Database Search


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MMsINC code: MMs01716741

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)C(OCC(=O)NCC)=O

InChI:

InChI=1/C20H22N2O5S/c1-2-21-19(23)14-27-20(24)16-7-9-18(10-8-16)28(25,26)22-12-11-15-5-3-4-6-17(15)13-22/h3-10H,2,11-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6982 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.13172	SlogP: 1.99287	Reactive groups: 0

Topological Properties
Globularity: 0.036277	Sterimol/B1: 2.84252	Sterimol/B2: 3.50178	Sterimol/B3: 5.47917
Sterimol/B4: 5.72927	Sterimol/L: 22.4076

Surface and Volume Properties
Accessible surface: 678.007	Positive charged surface: 413.358	Negative charged surface: 264.65	Volume: 363.75
Hydrophobic surface: 507.904	Hydrophilic surface: 170.103

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.