MMsINC Database Search


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

MMsINC code: MMs01279371

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

S(=O)(=O)(NCC=C)c1cc(ccc1C)C

InChI:

InChI=1/C11H15NO2S/c1-4-7-12-15(13,14)11-8-9(2)5-6-10(11)3/h4-6,8,12H,1,7H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2852 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -2.35348	SlogP: 1.76774	Reactive groups: 0

Topological Properties
Globularity: 0.20732	Sterimol/B1: 2.42952	Sterimol/B2: 3.63277	Sterimol/B3: 4.5659
Sterimol/B4: 6.6269	Sterimol/L: 12.5702

Surface and Volume Properties
Accessible surface: 440.736	Positive charged surface: 239.755	Negative charged surface: 200.982	Volume: 214.75
Hydrophobic surface: 311.115	Hydrophilic surface: 129.621

Pharmacophoric Properties
Hydrogen bond donors: 1	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.