MMsINC Database Search


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

MMsINC code: MMs01979275

Type: Neutral
Formula: C₁₃H₁₄N₆O₂S

SMILES:

S(=O)(=O)(N)c1ccc(Nc2n3c(nn2)N=C(C=C3C)C)cc1

InChI:

InChI=1/C13H14N6O2S/c1-8-7-9(2)19-12(15-8)17-18-13(19)16-10-3-5-11(6-4-10)22(14,20)21/h3-7H,1-2H3,(H,16,18)(H2,14,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6287 kcal/mol

Physical Properties
Molecular Weight: 318.361 g/mol	logS: -4.11837	SlogP: 1.6359	Reactive groups: 0

Topological Properties
Globularity: 0.0251561	Sterimol/B1: 3.05034	Sterimol/B2: 3.12224	Sterimol/B3: 3.17398
Sterimol/B4: 5.35681	Sterimol/L: 17.0772

Surface and Volume Properties
Accessible surface: 527.87	Positive charged surface: 278.01	Negative charged surface: 249.86	Volume: 269.875
Hydrophobic surface: 307.063	Hydrophilic surface: 220.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01979276
IFLAB-ZINC00572897