MMsINC Database Search


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MMsINC code: MMs01658538

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)COC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N2O5S/c23-20(18-13-21-19-7-2-1-6-17(18)19)27-14-15-4-3-5-16(12-15)28(24,25)22-8-10-26-11-9-22/h1-7,12-13,21H,8-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0035 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -4.02945	SlogP: 2.8122	Reactive groups: 0

Topological Properties
Globularity: 0.0563729	Sterimol/B1: 2.96526	Sterimol/B2: 3.53798	Sterimol/B3: 4.94348
Sterimol/B4: 7.16097	Sterimol/L: 20.2676

Surface and Volume Properties
Accessible surface: 658.151	Positive charged surface: 397.674	Negative charged surface: 254.634	Volume: 359.5
Hydrophobic surface: 504.344	Hydrophilic surface: 153.807

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.