MMsINC Database Search


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MMsINC code: MMs01235722

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S₂

SMILES:

s1cccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(OC)cc1

InChI:

InChI=1/C17H20N2O5S2/c1-23-15-5-4-13(17(20)18-12-14-3-2-10-25-14)11-16(15)26(21,22)19-6-8-24-9-7-19/h2-5,10-11H,6-9,12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3433 kcal/mol

Physical Properties
Molecular Weight: 396.488 g/mol	logS: -3.361	SlogP: 1.974	Reactive groups: 0

Topological Properties
Globularity: 0.0533934	Sterimol/B1: 2.01734	Sterimol/B2: 3.75294	Sterimol/B3: 4.17726
Sterimol/B4: 7.94871	Sterimol/L: 18.4115

Surface and Volume Properties
Accessible surface: 630.211	Positive charged surface: 388.617	Negative charged surface: 241.594	Volume: 344.25
Hydrophobic surface: 517.234	Hydrophilic surface: 112.977

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.