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MMsINC code: MMs02406064

Type: Neutral
Formula: C₁₃H₁₈N₄O₄S

SMILES:

S(CCC)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C13H18N4O4S/c1-2-3-22-12-8-11(14-5-15-12)17(6-16-8)13-10(20)9(19)7(4-18)21-13/h5-7,9-10,13,18-20H,2-4H2,1H3/t7-,9+,10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.279 kcal/mol

Physical Properties
Molecular Weight: 326.377 g/mol	logS: -2.79218	SlogP: 0.0354	Reactive groups: 0

Topological Properties
Globularity: 0.035865	Sterimol/B1: 3.2542	Sterimol/B2: 3.52389	Sterimol/B3: 3.83139
Sterimol/B4: 4.52567	Sterimol/L: 18.18

Surface and Volume Properties
Accessible surface: 566.081	Positive charged surface: 423.604	Negative charged surface: 142.478	Volume: 288
Hydrophobic surface: 289.045	Hydrophilic surface: 277.036

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs02406065
NCID-ZINC04783643