MMsINC Database Search


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

MMsINC code: MMs00064605

Type: Neutral
Formula: C₁₀H₁₂N₄O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(N)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4493 kcal/mol

Physical Properties
Molecular Weight: 284.364 g/mol	logS: -2.89987	SlogP: 1.48347	Reactive groups: 0

Topological Properties
Globularity: 0.0719282	Sterimol/B1: 3.64473	Sterimol/B2: 3.67547	Sterimol/B3: 3.83436
Sterimol/B4: 6.02807	Sterimol/L: 14.1274

Surface and Volume Properties
Accessible surface: 481.527	Positive charged surface: 263.892	Negative charged surface: 217.636	Volume: 236.5
Hydrophobic surface: 279.895	Hydrophilic surface: 201.632

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.