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MMsINC code: MMs02411514

Type: Neutral
Formula: C₁₀H₁₂N₄O₄S

SMILES:

S1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1

InChI:

InChI=1/C10H12N4O4S/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9411 kcal/mol

Physical Properties
Molecular Weight: 284.296 g/mol	logS: -1.46397	SlogP: -1.2901	Reactive groups: 0

Topological Properties
Globularity: 0.071224	Sterimol/B1: 2.74154	Sterimol/B2: 3.31747	Sterimol/B3: 3.70889
Sterimol/B4: 5.03071	Sterimol/L: 13.902

Surface and Volume Properties
Accessible surface: 446.165	Positive charged surface: 303.848	Negative charged surface: 142.317	Volume: 225.625
Hydrophobic surface: 160.799	Hydrophilic surface: 285.366

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.