MMsINC Database Search


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MMsINC code: MMs02411511

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)=70.7989 kcal/mol

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

Topological Properties
Globularity: 0.0771262	Sterimol/B1: 2.51968	Sterimol/B2: 2.85291	Sterimol/B3: 3.84221
Sterimol/B4: 6.80834	Sterimol/L: 13.6008

Surface and Volume Properties
Accessible surface: 448.19	Positive charged surface: 317.577	Negative charged surface: 130.613	Volume: 230.375
Hydrophobic surface: 172.92	Hydrophilic surface: 275.27

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.