MMsINC Database Search


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

MMsINC code: MMs00491009

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H22N2O2S/c1-17(2,3)15-4-6-16(7-5-15)22(20,21)19-13-10-14-8-11-18-12-9-14/h4-9,11-12,19H,10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1599 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.81367	SlogP: 2.90007	Reactive groups: 0

Topological Properties
Globularity: 0.0935553	Sterimol/B1: 3.5598	Sterimol/B2: 3.78507	Sterimol/B3: 5.08026
Sterimol/B4: 6.02954	Sterimol/L: 15.7113

Surface and Volume Properties
Accessible surface: 580.825	Positive charged surface: 370.726	Negative charged surface: 210.099	Volume: 311
Hydrophobic surface: 427.094	Hydrophilic surface: 153.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.