MMsINC Database Search


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

MMsINC code: MMs03577276

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

S(=O)(=O)(NC1CC1)c1ccc(cc1)CC

InChI:

InChI=1/C11H15NO2S/c1-2-9-3-7-11(8-4-9)15(13,14)12-10-5-6-10/h3-4,7-8,10,12H,2,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0733 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -2.76438	SlogP: 1.68967	Reactive groups: 0

Topological Properties
Globularity: 0.103638	Sterimol/B1: 3.56814	Sterimol/B2: 3.74474	Sterimol/B3: 3.80263
Sterimol/B4: 5.08406	Sterimol/L: 13.9596

Surface and Volume Properties
Accessible surface: 444.988	Positive charged surface: 256.465	Negative charged surface: 188.523	Volume: 215.625
Hydrophobic surface: 297.6	Hydrophilic surface: 147.388

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.