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MMsINC code: MMs02415892

Type: Neutral
Formula: C₁₀H₁₂N₄O₃S₂

SMILES:

S1C(CO)C(O)C(O)C1n1c2NC=NC(=S)c2nc1

InChI:

InChI=1/C10H12N4O3S2/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)=102.472 kcal/mol

Physical Properties
Molecular Weight: 300.363 g/mol	logS: -2.71725	SlogP: -0.564	Reactive groups: 0

Topological Properties
Globularity: 0.0852511	Sterimol/B1: 2.47627	Sterimol/B2: 3.3785	Sterimol/B3: 4.01822
Sterimol/B4: 5.85404	Sterimol/L: 15.1801

Surface and Volume Properties
Accessible surface: 465.131	Positive charged surface: 295.738	Negative charged surface: 169.393	Volume: 245
Hydrophobic surface: 175.53	Hydrophilic surface: 289.601

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.