MMsINC Database Search


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

MMsINC code: MMs00528807

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)NCCCC)cccc2

InChI:

InChI=1/C18H22N2O3S2/c1-2-3-10-19-18(21)16-12-14-7-4-5-8-15(14)13-20(16)25(22,23)17-9-6-11-24-17/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5522 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -4.43199	SlogP: 3.04637	Reactive groups: 0

Topological Properties
Globularity: 0.110146	Sterimol/B1: 3.8709	Sterimol/B2: 4.19386	Sterimol/B3: 4.50769
Sterimol/B4: 7.00035	Sterimol/L: 17.1199

Surface and Volume Properties
Accessible surface: 609.428	Positive charged surface: 373.549	Negative charged surface: 235.879	Volume: 341.625
Hydrophobic surface: 516.744	Hydrophilic surface: 92.684

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