MMsINC Database Search


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

MMsINC code: MMs03151908

Type: Neutral
Formula: C₁₂H₁₆N₄S₂

SMILES:

S=C(NCc1ccccc1)NNC(=S)NCC=C

InChI:

InChI=1/C12H16N4S2/c1-2-8-13-11(17)15-16-12(18)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H2,13,15,17)(H2,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2959 kcal/mol

Physical Properties
Molecular Weight: 280.42 g/mol	logS: -4.06431	SlogP: 1.4822	Reactive groups: 0

Topological Properties
Globularity: 0.0504741	Sterimol/B1: 3.07138	Sterimol/B2: 4.16879	Sterimol/B3: 5.03943
Sterimol/B4: 5.68871	Sterimol/L: 17.0516

Surface and Volume Properties
Accessible surface: 546.67	Positive charged surface: 270.084	Negative charged surface: 276.586	Volume: 269
Hydrophobic surface: 292.888	Hydrophilic surface: 253.782

Pharmacophoric Properties
Hydrogen bond donors: 4	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.