MMsINC Database Search


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

MMsINC code: MMs02756980

Type: Neutral
Formula: C₁₄H₁₄N₄OS₂

SMILES:

s1ccnc1NC(=O)CSc1nc(ccc1C#N)C(C)C

InChI:

InChI=1/C14H14N4OS2/c1-9(2)11-4-3-10(7-15)13(17-11)21-8-12(19)18-14-16-5-6-20-14/h3-6,9H,8H2,1-2H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4063 kcal/mol

Physical Properties
Molecular Weight: 318.425 g/mol	logS: -3.99506	SlogP: 3.26398	Reactive groups: 0

Topological Properties
Globularity: 0.0294446	Sterimol/B1: 2.08928	Sterimol/B2: 2.54495	Sterimol/B3: 4.74394
Sterimol/B4: 9.08041	Sterimol/L: 16.5007

Surface and Volume Properties
Accessible surface: 563.216	Positive charged surface: 328.565	Negative charged surface: 234.651	Volume: 286.875
Hydrophobic surface: 337.994	Hydrophilic surface: 225.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.