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MMsINC code: MMs00752273

Type: Ionized
Formula: C₁₄H₁₉NO₄PS₂-

SMILES:

S(P(=S)(OCC)C)CC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H20NO4PS2/c1-3-19-20(2,21)22-10-13(16)15-12(14(17)18)9-11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,15,16)(H,17,18)/p-1/t12-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6221 kcal/mol

Physical Properties
Molecular Weight: 360.415 g/mol	logS: -4.29934	SlogP: 1.17277	Reactive groups: 0

Topological Properties
Globularity: 0.0979224	Sterimol/B1: 3.29946	Sterimol/B2: 3.3714	Sterimol/B3: 4.73427
Sterimol/B4: 6.47367	Sterimol/L: 16.6245

Surface and Volume Properties
Accessible surface: 581.649	Positive charged surface: 307	Negative charged surface: 274.648	Volume: 324.125
Hydrophobic surface: 364.866	Hydrophilic surface: 216.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00752272
CHEMBRIDGE-ZINC03105877