MMsINC Database Search


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

MMsINC code: MMs02799011

Type: Neutral
Formula: C₁₄H₁₄N₄S₂

SMILES:

s1c2nc(SCc3cccnc3)nc(N)c2c(C)c1C

InChI:

InChI=1/C14H14N4S2/c1-8-9(2)20-13-11(8)12(15)17-14(18-13)19-7-10-4-3-5-16-6-10/h3-6H,7H2,1-2H3,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2231 kcal/mol

Physical Properties
Molecular Weight: 302.426 g/mol	logS: -5.19157	SlogP: 3.84404	Reactive groups: 0

Topological Properties
Globularity: 0.0346931	Sterimol/B1: 2.74088	Sterimol/B2: 3.43503	Sterimol/B3: 3.80184
Sterimol/B4: 6.06422	Sterimol/L: 17.4428

Surface and Volume Properties
Accessible surface: 526.005	Positive charged surface: 312.912	Negative charged surface: 207.672	Volume: 273
Hydrophobic surface: 379.448	Hydrophilic surface: 146.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.