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MMsINC code: MMs03175179

Type: Neutral
Formula: C₁₁H₁₃N₅O₅S

SMILES:

S(OC1C2OCC2OC1n1c2ncnc(N)c2nc1)(=O)(=O)C

InChI:

InChI=1/C11H13N5O5S/c1-22(17,18)21-8-7-5(2-19-7)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11H,2H2,1H3,(H2,12,13,14)/t5-,7-,8+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.295 kcal/mol

Physical Properties
Molecular Weight: 327.321 g/mol	logS: -2.22751	SlogP: -0.855	Reactive groups: 0

Topological Properties
Globularity: 0.10193	Sterimol/B1: 2.29638	Sterimol/B2: 2.85065	Sterimol/B3: 4.46456
Sterimol/B4: 7.37731	Sterimol/L: 13.1239

Surface and Volume Properties
Accessible surface: 474.445	Positive charged surface: 253.925	Negative charged surface: 162.121	Volume: 256.75
Hydrophobic surface: 188.752	Hydrophilic surface: 285.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	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.