MMsINC Database Search


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

MMsINC code: MMs02740311

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccccc1N

InChI:

InChI=1/C11H16N2O2S/c12-10-7-3-4-8-11(10)16(14,15)13-9-5-1-2-6-9/h3-4,7-9,13H,1-2,5-6,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4224 kcal/mol

Physical Properties
Molecular Weight: 240.327 g/mol	logS: -1.89966	SlogP: 1.4897	Reactive groups: 0

Topological Properties
Globularity: 0.250449	Sterimol/B1: 2.64401	Sterimol/B2: 3.90606	Sterimol/B3: 4.27051
Sterimol/B4: 6.19525	Sterimol/L: 11.9025

Surface and Volume Properties
Accessible surface: 425.05	Positive charged surface: 266.269	Negative charged surface: 158.781	Volume: 222
Hydrophobic surface: 312.37	Hydrophilic surface: 112.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.