MMsINC Database Search


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

MMsINC code: MMs00444389

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H20N2O3S2/c20-17(18-9-8-14-6-2-1-3-7-14)16-12-15(13-23-16)24(21,22)19-10-4-5-11-19/h1-3,6-7,12-13H,4-5,8-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4731 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.63299	SlogP: 2.50507	Reactive groups: 0

Topological Properties
Globularity: 0.0419942	Sterimol/B1: 3.54684	Sterimol/B2: 3.64577	Sterimol/B3: 4.07401
Sterimol/B4: 5.4476	Sterimol/L: 19.3871

Surface and Volume Properties
Accessible surface: 623.325	Positive charged surface: 353.51	Negative charged surface: 269.815	Volume: 331.125
Hydrophobic surface: 515.818	Hydrophilic surface: 107.507

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.