MMsINC Database Search


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

MMsINC code: MMs03217932

Type: Neutral
Formula: C₁₁H₁₈N₂O₃S₂

SMILES:

S(S(O)(=O)=O)CCNCCCNc1ccccc1

InChI:

InChI=1/C11H18N2O3S2/c14-18(15,16)17-10-9-12-7-4-8-13-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6964 kcal/mol

Physical Properties
Molecular Weight: 290.408 g/mol	logS: -2.2744	SlogP: 1.0485	Reactive groups: 0

Topological Properties
Globularity: 0.035436	Sterimol/B1: 3.2514	Sterimol/B2: 3.41137	Sterimol/B3: 3.59543
Sterimol/B4: 4.41129	Sterimol/L: 18.068

Surface and Volume Properties
Accessible surface: 537.026	Positive charged surface: 314.384	Negative charged surface: 222.642	Volume: 259.75
Hydrophobic surface: 342.586	Hydrophilic surface: 194.44

Pharmacophoric Properties
Hydrogen bond donors: 5	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: no related molecules available.