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MMsINC code: MMs03469407

Type: Neutral
Formula: C₁₃H₁₃N₃O₅S

SMILES:

S1C=C(N=CC(C(O)=O)C1c1nc2n(c1)CCOC2)C(O)=O

InChI:

InChI=1/C13H13N3O5S/c17-12(18)7-3-14-9(13(19)20)6-22-11(7)8-4-16-1-2-21-5-10(16)15-8/h3-4,6-7,11H,1-2,5H2,(H,17,18)(H,19,20)/t7-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.632 kcal/mol

Physical Properties
Molecular Weight: 323.329 g/mol	logS: -1.46077	SlogP: 1.5271	Reactive groups: 0

Topological Properties
Globularity: 0.102149	Sterimol/B1: 2.65057	Sterimol/B2: 3.87558	Sterimol/B3: 4.14071
Sterimol/B4: 6.2167	Sterimol/L: 13.5105

Surface and Volume Properties
Accessible surface: 492.68	Positive charged surface: 336.088	Negative charged surface: 156.592	Volume: 260.25
Hydrophobic surface: 235.564	Hydrophilic surface: 257.116

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03469408
PUBCHEM-ZINC05973852