MMsINC Database Search


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MMsINC code: MMs02411512

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)=76.0994 kcal/mol

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

Topological Properties
Globularity: 0.061267	Sterimol/B1: 2.80882	Sterimol/B2: 2.93353	Sterimol/B3: 3.81239
Sterimol/B4: 5.33898	Sterimol/L: 14.4644

Surface and Volume Properties
Accessible surface: 452.618	Positive charged surface: 312.024	Negative charged surface: 140.594	Volume: 228.5
Hydrophobic surface: 172.226	Hydrophilic surface: 280.392

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.