MMsINC Database Search


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

MMsINC code: MMs01065666

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C16H21N3O2S/c20-22(21,18-14-6-3-1-2-4-7-14)16-10-8-15(9-11-16)19-13-5-12-17-19/h5,8-14,18H,1-4,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4696 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -3.36313	SlogP: 2.8734	Reactive groups: 0

Topological Properties
Globularity: 0.0880622	Sterimol/B1: 3.03227	Sterimol/B2: 3.3558	Sterimol/B3: 3.54812
Sterimol/B4: 7.65512	Sterimol/L: 15.4297

Surface and Volume Properties
Accessible surface: 533.776	Positive charged surface: 322.435	Negative charged surface: 211.341	Volume: 300.125
Hydrophobic surface: 419.132	Hydrophilic surface: 114.644

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.