MMsINC Database Search


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

MMsINC code: MMs00428434

Type: Neutral
Formula: C₁₃H₁₄N₄O₂S₂

SMILES:

s1c(nnc1SCC(=O)NC(C(=O)C)c1ccccc1)N

InChI:

InChI=1/C13H14N4O2S2/c1-8(18)11(9-5-3-2-4-6-9)15-10(19)7-20-13-17-16-12(14)21-13/h2-6,11H,7H2,1H3,(H2,14,16)(H,15,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9108 kcal/mol

Physical Properties
Molecular Weight: 322.413 g/mol	logS: -4.94629	SlogP: 1.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0422802	Sterimol/B1: 2.11839	Sterimol/B2: 3.04725	Sterimol/B3: 3.95631
Sterimol/B4: 7.45209	Sterimol/L: 17.4892

Surface and Volume Properties
Accessible surface: 561.239	Positive charged surface: 284.839	Negative charged surface: 276.4	Volume: 281.5
Hydrophobic surface: 330.927	Hydrophilic surface: 230.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.