MMsINC Database Search


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

MMsINC code: MMs00444913

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCc3c(C2)cccc3)cc1C(=O)NC(C)C

InChI:

InChI=1/C17H20N2O3S2/c1-12(2)18-17(20)16-9-15(11-23-16)24(21,22)19-8-7-13-5-3-4-6-14(13)10-19/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8361 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.85743	SlogP: 2.89967	Reactive groups: 0

Topological Properties
Globularity: 0.040293	Sterimol/B1: 3.31237	Sterimol/B2: 4.47575	Sterimol/B3: 4.88927
Sterimol/B4: 5.10473	Sterimol/L: 18.6325

Surface and Volume Properties
Accessible surface: 604.883	Positive charged surface: 331.739	Negative charged surface: 273.144	Volume: 327.875
Hydrophobic surface: 465.809	Hydrophilic surface: 139.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.