MMsINC Database Search


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

MMsINC code: MMs02665492

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(NC(C)c1cc(ccc1C)C)c1ccccc1

InChI:

InChI=1/C16H19NO2S/c1-12-9-10-13(2)16(11-12)14(3)17-20(18,19)15-7-5-4-6-8-15/h4-11,14,17H,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7671 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.26581	SlogP: 3.43844	Reactive groups: 0

Topological Properties
Globularity: 0.348438	Sterimol/B1: 2.25268	Sterimol/B2: 4.29464	Sterimol/B3: 4.66136
Sterimol/B4: 6.75296	Sterimol/L: 12.4662

Surface and Volume Properties
Accessible surface: 510.628	Positive charged surface: 278.034	Negative charged surface: 232.593	Volume: 280.5
Hydrophobic surface: 422.434	Hydrophilic surface: 88.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.