MMsINC Database Search


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

MMsINC code: MMs02714042

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(NCCc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H19NO2S/c1-13-3-7-15(8-4-13)11-12-17-20(18,19)16-9-5-14(2)6-10-16/h3-10,17H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0402 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.00007	SlogP: 2.82441	Reactive groups: 0

Topological Properties
Globularity: 0.0804092	Sterimol/B1: 2.99234	Sterimol/B2: 3.57648	Sterimol/B3: 3.89981
Sterimol/B4: 7.35275	Sterimol/L: 15.5531

Surface and Volume Properties
Accessible surface: 552.097	Positive charged surface: 307.262	Negative charged surface: 244.835	Volume: 282.25
Hydrophobic surface: 468.535	Hydrophilic surface: 83.562

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.