MMsINC Database Search


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

MMsINC code: MMs02365827

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(NC(C)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO2S/c1-13(2)17-20(18,19)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.774 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.58922	SlogP: 3.1993	Reactive groups: 0

Topological Properties
Globularity: 0.237123	Sterimol/B1: 2.63917	Sterimol/B2: 3.73741	Sterimol/B3: 4.274
Sterimol/B4: 8.13593	Sterimol/L: 13.3197

Surface and Volume Properties
Accessible surface: 505.302	Positive charged surface: 282.986	Negative charged surface: 222.316	Volume: 280.375
Hydrophobic surface: 405.676	Hydrophilic surface: 99.626

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.