MMsINC Database Search


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MMsINC code: MMs00443765

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O5S2/c1-12-16(26(21,22)19-7-9-24-10-8-19)11-15(25-12)17(20)18-13-3-5-14(23-2)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6441 kcal/mol

Physical Properties
Molecular Weight: 396.488 g/mol	logS: -3.73035	SlogP: 2.33832	Reactive groups: 0

Topological Properties
Globularity: 0.0462986	Sterimol/B1: 2.52575	Sterimol/B2: 3.4602	Sterimol/B3: 3.89951
Sterimol/B4: 7.18421	Sterimol/L: 19.9686

Surface and Volume Properties
Accessible surface: 613.478	Positive charged surface: 386.242	Negative charged surface: 227.236	Volume: 340.375
Hydrophobic surface: 497.903	Hydrophilic surface: 115.575

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.