MMsINC Database Search


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

MMsINC code: MMs00405924

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1cc(C(C)(C)C)c(OC)cc1

InChI:

InChI=1/C17H22N2O3S/c1-17(2,3)15-11-14(5-6-16(15)22-4)23(20,21)19-12-13-7-9-18-10-8-13/h5-11,19H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3535 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.48913	SlogP: 3.1326	Reactive groups: 0

Topological Properties
Globularity: 0.13662	Sterimol/B1: 2.24687	Sterimol/B2: 4.34346	Sterimol/B3: 4.91918
Sterimol/B4: 7.54867	Sterimol/L: 15.877

Surface and Volume Properties
Accessible surface: 590.191	Positive charged surface: 398.343	Negative charged surface: 191.848	Volume: 318.25
Hydrophobic surface: 434.894	Hydrophilic surface: 155.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.