MMsINC Database Search


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MMsINC code: MMs02418566

Type: Neutral
Formula: C₉H₁₂N₂O₅S

SMILES:

S1C(CO)C(O)C(O)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H12N2O5S/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1485 kcal/mol

Physical Properties
Molecular Weight: 260.27 g/mol	logS: -0.72089	SlogP: -1.7925	Reactive groups: 0

Topological Properties
Globularity: 0.115797	Sterimol/B1: 2.53819	Sterimol/B2: 3.77865	Sterimol/B3: 3.77952
Sterimol/B4: 5.59257	Sterimol/L: 13.5382

Surface and Volume Properties
Accessible surface: 413.643	Positive charged surface: 266.512	Negative charged surface: 147.131	Volume: 207.5
Hydrophobic surface: 162.408	Hydrophilic surface: 251.235

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.