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MMsINC code: MMs03782774

Type: Neutral
Formula: C₉H₁₂N₂O₅S

SMILES:

S1C(CO)C(OC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C9H12N2O5S/c12-3-5-6(4-13)17-9(16-5)11-2-1-7(14)10-8(11)15/h1-2,5-6,9,12-13H,3-4H2,(H,10,14,15)/t5-,6+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1905 kcal/mol

Physical Properties
Molecular Weight: 260.27 g/mol	logS: -0.62183	SlogP: -1.1793	Reactive groups: 0

Topological Properties
Globularity: 0.149574	Sterimol/B1: 3.50726	Sterimol/B2: 3.56092	Sterimol/B3: 3.76912
Sterimol/B4: 4.32787	Sterimol/L: 12.4585

Surface and Volume Properties
Accessible surface: 423.7	Positive charged surface: 275.197	Negative charged surface: 148.502	Volume: 207.625
Hydrophobic surface: 185.977	Hydrophilic surface: 237.723

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.