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AURORAFEINCHEMIE-ZINC01869210

MMsINC code: MMs00449175

Type: Ionized
Formula: C₁₆H₂₁N₂O₅S-

SMILES:

S(CC(NC(OC(C)(C)C)=O)C(=O)[O-])CNC(=O)c1ccccc1

InChI:

InChI=1/C16H22N2O5S/c1-16(2,3)23-15(22)18-12(14(20)21)9-24-10-17-13(19)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0788 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -3.7157	SlogP: 0.7503	Reactive groups: 0

Topological Properties
Globularity: 0.0516372	Sterimol/B1: 2.26443	Sterimol/B2: 4.75932	Sterimol/B3: 4.80493
Sterimol/B4: 5.50195	Sterimol/L: 18.8552

Surface and Volume Properties
Accessible surface: 629.608	Positive charged surface: 363.398	Negative charged surface: 266.21	Volume: 330.75
Hydrophobic surface: 389.638	Hydrophilic surface: 239.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00449174
AURORAFEINCHEMIE-ZINC01869210