MMsINC Database Search


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

MMsINC code: MMs00526337

Type: Neutral
Formula: C₁₃H₁₈N₄S₂

SMILES:

S=C(NNC(=S)Nc1ccccc1)N1CCCCC1

InChI:

InChI=1/C13H18N4S2/c18-12(14-11-7-3-1-4-8-11)15-16-13(19)17-9-5-2-6-10-17/h1,3-4,7-8H,2,5-6,9-10H2,(H,16,19)(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4228 kcal/mol

Physical Properties
Molecular Weight: 294.447 g/mol	logS: -4.50914	SlogP: 2.2484	Reactive groups: 0

Topological Properties
Globularity: 0.0438542	Sterimol/B1: 3.04217	Sterimol/B2: 3.2861	Sterimol/B3: 3.34326
Sterimol/B4: 6.23491	Sterimol/L: 16.1954

Surface and Volume Properties
Accessible surface: 531.157	Positive charged surface: 306.198	Negative charged surface: 224.959	Volume: 277.125
Hydrophobic surface: 376.878	Hydrophilic surface: 154.279

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.