MMsINC Database Search


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

MMsINC code: MMs00445055

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCN(CC2)Cc2ccccc2)cc1C(=O)NC

InChI:

InChI=1/C17H21N3O3S2/c1-18-17(21)16-11-15(13-24-16)25(22,23)20-9-7-19(8-10-20)12-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8922 kcal/mol

Physical Properties
Molecular Weight: 379.505 g/mol	logS: -3.06587	SlogP: 1.8806	Reactive groups: 0

Topological Properties
Globularity: 0.0719371	Sterimol/B1: 2.97986	Sterimol/B2: 3.45809	Sterimol/B3: 4.65542
Sterimol/B4: 7.8344	Sterimol/L: 17.3003

Surface and Volume Properties
Accessible surface: 618.191	Positive charged surface: 386.572	Negative charged surface: 231.619	Volume: 340.625
Hydrophobic surface: 501.669	Hydrophilic surface: 116.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00445056
ASINEX-ZINC06681592