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MMsINC code: MMs02446825

Type: Neutral
Formula: C₁₃H₁₈N₂O₈S

SMILES:

S(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1OC(=O)C)(=O)(=O)C

InChI:

InChI=1/C13H18N2O8S/c1-7-5-15(13(18)14-12(7)17)11-4-9(22-8(2)16)10(23-11)6-21-24(3,19)20/h5,9-11H,4,6H2,1-3H3,(H,14,17,18)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8773 kcal/mol

Physical Properties
Molecular Weight: 362.359 g/mol	logS: -1.47925	SlogP: -0.5351	Reactive groups: 0

Topological Properties
Globularity: 0.167843	Sterimol/B1: 2.68074	Sterimol/B2: 3.60278	Sterimol/B3: 5.60449
Sterimol/B4: 7.98085	Sterimol/L: 15.0957

Surface and Volume Properties
Accessible surface: 582.162	Positive charged surface: 327.441	Negative charged surface: 254.721	Volume: 294.75
Hydrophobic surface: 348.709	Hydrophilic surface: 233.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.