MMsINC Database Search


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

NCID-ZINC01603231

MMsINC code: MMs02255965

Type: Ionized
Formula: C₅H₅N₂O₂S₂-

SMILES:

s1c(SCC(=O)[O-])cnc1N

InChI:

InChI=1/C5H6N2O2S2/c6-5-7-1-4(11-5)10-2-3(8)9/h1H,2H2,(H2,6,7)(H,8,9)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.96971 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 189.239 g/mol	logS: -2.16608	SlogP: -0.4327	Reactive groups: 0

Topological Properties
Globularity: 0.040002	Sterimol/B1: 2.52299	Sterimol/B2: 2.90178	Sterimol/B3: 3.02942
Sterimol/B4: 4.66488	Sterimol/L: 11.8797

Surface and Volume Properties
Accessible surface: 350.679	Positive charged surface: 170.724	Negative charged surface: 179.955	Volume: 147.375
Hydrophobic surface: 119.462	Hydrophilic surface: 231.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02255964
NCID-ZINC01603231