MMsINC Database Search


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

MMsINC code: MMs01251669

Type: Tautomer
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCNCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C12H18N2O3S/c1-2-17-11-3-5-12(6-4-11)18(15,16)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5895 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -1.59181	SlogP: 0.6792	Reactive groups: 0

Topological Properties
Globularity: 0.0737425	Sterimol/B1: 2.61397	Sterimol/B2: 3.71644	Sterimol/B3: 4.45635
Sterimol/B4: 5.07147	Sterimol/L: 15.0516

Surface and Volume Properties
Accessible surface: 487.209	Positive charged surface: 340.373	Negative charged surface: 146.836	Volume: 249.875
Hydrophobic surface: 375.54	Hydrophilic surface: 111.669

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:

Parent related molecule:

MMs01251668
ENAMINE-ZINC02533931