MMsINC Database Search


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

MMsINC code: MMs01374196

Type: Neutral
Formula: C₁₃H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCNCC1)c1cc2CCCc2cc1

InChI:

InChI=1/C13H18N2O2S/c16-18(17,15-8-6-14-7-9-15)13-5-4-11-2-1-3-12(11)10-13/h4-5,10,14H,1-3,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1767 kcal/mol

Physical Properties
Molecular Weight: 266.365 g/mol	logS: -2.57524	SlogP: 0.76914	Reactive groups: 0

Topological Properties
Globularity: 0.0815317	Sterimol/B1: 2.59484	Sterimol/B2: 3.65585	Sterimol/B3: 3.81213
Sterimol/B4: 5.71625	Sterimol/L: 13.6375

Surface and Volume Properties
Accessible surface: 473.294	Positive charged surface: 338.025	Negative charged surface: 135.268	Volume: 247.75
Hydrophobic surface: 391.258	Hydrophilic surface: 82.036

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

MMs01374197
ENAMINE-ZINC03327265