MMsINC Database Search


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

MMsINC code: MMs00110051

Type: Neutral
Formula: C₁₀H₁₂N₄O₂S₂

SMILES:

s1c(nnc1N)NS(=O)(=O)c1ccc(cc1)CC

InChI:

InChI=1/C10H12N4O2S2/c1-2-7-3-5-8(6-4-7)18(15,16)14-10-13-12-9(11)17-10/h3-6H,2H2,1H3,(H2,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.04499 kcal/mol

Physical Properties
Molecular Weight: 284.364 g/mol	logS: -4.29669	SlogP: 1.48347	Reactive groups: 0

Topological Properties
Globularity: 0.0813048	Sterimol/B1: 3.49504	Sterimol/B2: 3.53268	Sterimol/B3: 3.60564
Sterimol/B4: 6.52422	Sterimol/L: 14.1524

Surface and Volume Properties
Accessible surface: 477.804	Positive charged surface: 251.039	Negative charged surface: 226.765	Volume: 236.75
Hydrophobic surface: 249.309	Hydrophilic surface: 228.495

Pharmacophoric Properties
Hydrogen bond donors: 2	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.