MMsINC Database Search


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

MMsINC code: MMs00260503

Type: Neutral
Formula: C₁₁H₁₂N₄O₃S₃

SMILES:

s1c(nnc1SCC=1CSC2N(C(=O)C2N)C=1C(O)=O)C

InChI:

InChI=1/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.831 kcal/mol

Physical Properties
Molecular Weight: 344.44 g/mol	logS: -3.84181	SlogP: 0.51972	Reactive groups: 0

Topological Properties
Globularity: 0.0296546	Sterimol/B1: 2.98075	Sterimol/B2: 3.64226	Sterimol/B3: 4.36135
Sterimol/B4: 4.48005	Sterimol/L: 17.1994

Surface and Volume Properties
Accessible surface: 531.398	Positive charged surface: 255.656	Negative charged surface: 241.73	Volume: 273.125
Hydrophobic surface: 231.187	Hydrophilic surface: 300.211

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00260504
ASINEX-ZINC02011245