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MMsINC code: MMs02501848

Type: Neutral
Formula: C₁₂H₁₆N₄O₅S

SMILES:

S(C)C1=Nc2n(cnc2C(=O)N1C)C1OCC(O)C(O)C1O

InChI:

InChI=1/C12H16N4O5S/c1-15-10(20)6-9(14-12(15)22-2)16(4-13-6)11-8(19)7(18)5(17)3-21-11/h4-5,7-8,11,17-19H,3H2,1-2H3/t5-,7-,8+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6516 kcal/mol

Physical Properties
Molecular Weight: 328.349 g/mol	logS: -1.6603	SlogP: -0.9738	Reactive groups: 0

Topological Properties
Globularity: 0.0844738	Sterimol/B1: 3.28002	Sterimol/B2: 3.8476	Sterimol/B3: 4.45778
Sterimol/B4: 5.98257	Sterimol/L: 13.7723

Surface and Volume Properties
Accessible surface: 508.835	Positive charged surface: 367.401	Negative charged surface: 141.434	Volume: 273.75
Hydrophobic surface: 290.333	Hydrophilic surface: 218.502

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: no related molecules available.