MMsINC Database Search


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MMsINC code: MMs00483582

Type: Neutral
Formula: C₁₁H₂₀N₂O₅S

SMILES:

S(CC(NC(OC(C)(C)C)=O)C(O)=O)CNC(=O)C

InChI:

InChI=1/C11H20N2O5S/c1-7(14)12-6-19-5-8(9(15)16)13-10(17)18-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,14)(H,13,17)(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2435 kcal/mol

Physical Properties
Molecular Weight: 292.356 g/mol	logS: -1.69471	SlogP: 0.7911	Reactive groups: 0

Topological Properties
Globularity: 0.0955115	Sterimol/B1: 2.41903	Sterimol/B2: 2.53621	Sterimol/B3: 4.77693
Sterimol/B4: 8.69765	Sterimol/L: 14.4677

Surface and Volume Properties
Accessible surface: 544.06	Positive charged surface: 355.29	Negative charged surface: 188.77	Volume: 267.875
Hydrophobic surface: 285.384	Hydrophilic surface: 258.676

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00483583
BACHEM-ZINC02554990