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MMsINC code: MMs02815937

Type: Neutral
Formula: C₈H₁₁N₃O₂S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4505 kcal/mol

Physical Properties
Molecular Weight: 213.261 g/mol	logS: -1.27345	SlogP: 0.95142	Reactive groups: 0

Topological Properties
Globularity: 0.0678546	Sterimol/B1: 3.05714	Sterimol/B2: 3.28233	Sterimol/B3: 3.87256
Sterimol/B4: 4.75473	Sterimol/L: 14.5844

Surface and Volume Properties
Accessible surface: 421.431	Positive charged surface: 285.613	Negative charged surface: 135.818	Volume: 189.875
Hydrophobic surface: 193.913	Hydrophilic surface: 227.518

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs02815938
PUBCHEM-ZINC01604530