MMsINC Database Search


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

MMsINC code: MMs00065700

Type: Neutral
Formula: C₁₁H₈N₄O₂S

SMILES:

Sc1nc2n(c3c(c2nn1)cccc3)CC(O)=O

InChI:

InChI=1/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2405 kcal/mol

Physical Properties
Molecular Weight: 260.277 g/mol	logS: -4.66001	SlogP: 1.6192	Reactive groups: 0

Topological Properties
Globularity: 0.0700515	Sterimol/B1: 3.05643	Sterimol/B2: 3.13084	Sterimol/B3: 3.35803
Sterimol/B4: 7.09866	Sterimol/L: 12.8772

Surface and Volume Properties
Accessible surface: 449.744	Positive charged surface: 211.729	Negative charged surface: 232.171	Volume: 216.75
Hydrophobic surface: 230.415	Hydrophilic surface: 219.329

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

MMs00065701
ASINEX-ZINC00053019