MMsINC Database Search


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

MMsINC code: MMs02611243

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(C)c1ccc(NCCc2ccccc2)cc1

InChI:

InChI=1/C15H17NO2S/c1-19(17,18)15-9-7-14(8-10-15)16-12-11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9058 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.1514	SlogP: 2.74467	Reactive groups: 0

Topological Properties
Globularity: 0.0613734	Sterimol/B1: 2.27783	Sterimol/B2: 2.85748	Sterimol/B3: 4.489
Sterimol/B4: 5.54947	Sterimol/L: 16.6493

Surface and Volume Properties
Accessible surface: 517.763	Positive charged surface: 286.74	Negative charged surface: 231.024	Volume: 265.125
Hydrophobic surface: 430.955	Hydrophilic surface: 86.808

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.