MMsINC Database Search


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MMsINC code: MMs00444300

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H20N2O5S2/c1-25-18(22)14-7-3-4-8-15(14)19-17(21)16-11-13(12-26-16)27(23,24)20-9-5-2-6-10-20/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8485 kcal/mol

Physical Properties
Molecular Weight: 408.499 g/mol	logS: -4.21098	SlogP: 2.9616	Reactive groups: 0

Topological Properties
Globularity: 0.0671223	Sterimol/B1: 2.02065	Sterimol/B2: 3.50525	Sterimol/B3: 5.10934
Sterimol/B4: 9.01109	Sterimol/L: 17.5786

Surface and Volume Properties
Accessible surface: 647.043	Positive charged surface: 397.71	Negative charged surface: 249.333	Volume: 353.75
Hydrophobic surface: 531.995	Hydrophilic surface: 115.048

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.