MMsINC Database Search


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

MMsINC code: MMs00317672

Type: Neutral
Formula: C₁₁H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CN

InChI:

InChI=1/C11H16N2O3S/c12-9-10-1-3-11(4-2-10)17(14,15)13-5-7-16-8-6-13/h1-4H,5-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3945 kcal/mol

Physical Properties
Molecular Weight: 256.326 g/mol	logS: -1.25484	SlogP: 0.4326	Reactive groups: 0

Topological Properties
Globularity: 0.0725239	Sterimol/B1: 2.43038	Sterimol/B2: 2.99321	Sterimol/B3: 3.95341
Sterimol/B4: 4.85295	Sterimol/L: 14.0496

Surface and Volume Properties
Accessible surface: 458.978	Positive charged surface: 325.926	Negative charged surface: 133.052	Volume: 231.125
Hydrophobic surface: 317.972	Hydrophilic surface: 141.006

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:

Ions/Tautomers related molecules

MMs00317673
ASINEX-ZINC04205807