MMsINC Database Search


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

MMsINC code: MMs00532605

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

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

InChI:

InChI=1/C17H22N2O2S/c1-2-3-4-15-5-7-17(8-6-15)22(20,21)19-14-11-16-9-12-18-13-10-16/h5-10,12-13,19H,2-4,11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1977 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.81367	SlogP: 2.94514	Reactive groups: 0

Topological Properties
Globularity: 0.0584264	Sterimol/B1: 3.25058	Sterimol/B2: 4.10947	Sterimol/B3: 4.29722
Sterimol/B4: 6.7302	Sterimol/L: 17.8516

Surface and Volume Properties
Accessible surface: 601.89	Positive charged surface: 396.531	Negative charged surface: 205.358	Volume: 314.75
Hydrophobic surface: 479.693	Hydrophilic surface: 122.197

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.