MMsINC Database Search


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MMsINC code: MMs02890999

Type: Ionized
Formula: C₁₆H₁₉N₂O₅S-

SMILES:

S1CC(NC(OC(C)(C)C)=O)C(=O)N(c2c1cccc2)CC(=O)[O-]

InChI:

InChI=1/C16H20N2O5S/c1-16(2,3)23-15(22)17-10-9-24-12-7-5-4-6-11(12)18(14(10)21)8-13(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,22)(H,19,20)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1457 kcal/mol

Physical Properties
Molecular Weight: 351.403 g/mol	logS: -4.13853	SlogP: 0.7685	Reactive groups: 0

Topological Properties
Globularity: 0.101925	Sterimol/B1: 2.26232	Sterimol/B2: 4.49454	Sterimol/B3: 5.39782
Sterimol/B4: 6.2635	Sterimol/L: 15.5479

Surface and Volume Properties
Accessible surface: 582.501	Positive charged surface: 335.398	Negative charged surface: 247.103	Volume: 318.125
Hydrophobic surface: 352.661	Hydrophilic surface: 229.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02890998
PUBCHEM-ZINC02510794