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MMsINC code: MMs02815938

Type: Ionized
Formula: C₈H₁₀N₃O₂S-

SMILES:

S(Cc1cnc(nc1N)C)CC(=O)[O-]

InChI:

InChI=1/C8H11N3O2S/c1-5-10-2-6(8(9)11-5)3-14-4-7(12)13/h2H,3-4H2,1H3,(H,12,13)(H2,9,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2951 kcal/mol

Physical Properties
Molecular Weight: 212.253 g/mol	logS: -1.5339	SlogP: -0.38328	Reactive groups: 0

Topological Properties
Globularity: 0.0553978	Sterimol/B1: 2.94916	Sterimol/B2: 3.47559	Sterimol/B3: 3.7664
Sterimol/B4: 4.39544	Sterimol/L: 13.568

Surface and Volume Properties
Accessible surface: 413.771	Positive charged surface: 244.959	Negative charged surface: 168.811	Volume: 186.875
Hydrophobic surface: 190.876	Hydrophilic surface: 222.895

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

MMs02815937
PUBCHEM-ZINC01604530