MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02059795

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCCC1CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O4S2/c1-23-15-8-6-13(7-9-15)17(20)18-12-14-4-2-10-19(14)25(21,22)16-5-3-11-24-16/h3,5-9,11,14H,2,4,10,12H2,1H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9904 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -3.80668	SlogP: 2.3398	Reactive groups: 0

Topological Properties
Globularity: 0.0393348	Sterimol/B1: 3.31863	Sterimol/B2: 4.37072	Sterimol/B3: 4.94898
Sterimol/B4: 6.45317	Sterimol/L: 17.8157

Surface and Volume Properties
Accessible surface: 612.795	Positive charged surface: 365.692	Negative charged surface: 247.103	Volume: 338.25
Hydrophobic surface: 509.978	Hydrophilic surface: 102.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.