MMsINC Database Search


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

MMsINC code: MMs00852823

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)CC)c1c(n[nH]c1C)C

InChI:

InChI=1/C13H17N3O2S/c1-4-11-6-5-7-12(8-11)16-19(17,18)13-9(2)14-15-10(13)3/h5-8,16H,4H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.98 kcal/mol

Physical Properties
Molecular Weight: 279.364 g/mol	logS: -3.09868	SlogP: 2.38971	Reactive groups: 0

Topological Properties
Globularity: 0.184596	Sterimol/B1: 2.94332	Sterimol/B2: 4.05583	Sterimol/B3: 4.25248
Sterimol/B4: 6.08197	Sterimol/L: 12.9736

Surface and Volume Properties
Accessible surface: 479.057	Positive charged surface: 288.583	Negative charged surface: 190.474	Volume: 257.75
Hydrophobic surface: 322.856	Hydrophilic surface: 156.201

Pharmacophoric Properties
Hydrogen bond donors: 3	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.