MMsINC Database Search


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

MMsINC code: MMs01628332

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C

InChI:

InChI=1/C18H22N2O3S2/c1-14-7-8-16(25(22,23)20-9-3-2-4-10-20)12-17(14)18(21)19-13-15-6-5-11-24-15/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4347 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -4.24721	SlogP: 3.42752	Reactive groups: 0

Topological Properties
Globularity: 0.0785784	Sterimol/B1: 2.25908	Sterimol/B2: 2.72684	Sterimol/B3: 4.85168
Sterimol/B4: 10.604	Sterimol/L: 14.6659

Surface and Volume Properties
Accessible surface: 628.516	Positive charged surface: 367.358	Negative charged surface: 261.158	Volume: 344.5
Hydrophobic surface: 540.239	Hydrophilic surface: 88.277

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.