MMsINC Database Search


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MMsINC code: MMs00210735

Type: Neutral
Formula: C₁₈H₂₀N₂O₇S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NS(=O)(=O)c2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C18H20N2O7S2/c21-28(22,16-5-6-17-18(13-16)27-12-11-26-17)19-14-1-3-15(4-2-14)29(23,24)20-7-9-25-10-8-20/h1-6,13,19H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8665 kcal/mol

Physical Properties
Molecular Weight: 440.497 g/mol	logS: -3.50136	SlogP: 1.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0823336	Sterimol/B1: 2.44209	Sterimol/B2: 5.00338	Sterimol/B3: 5.22257
Sterimol/B4: 5.77374	Sterimol/L: 17.79

Surface and Volume Properties
Accessible surface: 642.977	Positive charged surface: 423.535	Negative charged surface: 219.442	Volume: 360.5
Hydrophobic surface: 475.072	Hydrophilic surface: 167.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.