MMsINC Database Search


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MMsINC code: MMs03176593

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(CCC(NC(OCc1ccccc1)=O)C(=O)NCC(OC)=O)C

InChI:

InChI=1/C16H22N2O5S/c1-22-14(19)10-17-15(20)13(8-9-24-2)18-16(21)23-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,17,20)(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3251 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -3.38222	SlogP: 1.5901	Reactive groups: 1

Topological Properties
Globularity: 0.0332768	Sterimol/B1: 3.36176	Sterimol/B2: 3.44908	Sterimol/B3: 3.67662
Sterimol/B4: 8.81952	Sterimol/L: 20.1507

Surface and Volume Properties
Accessible surface: 660.878	Positive charged surface: 425.345	Negative charged surface: 235.532	Volume: 330
Hydrophobic surface: 478.373	Hydrophilic surface: 182.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.