MMsINC Database Search


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MMsINC code: MMs00702161

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S\1CC(NC(=O)c2ccccc2)C(=O)/C/1=C\CCCC(OC)=O

InChI:

InChI=1/C17H19NO4S/c1-22-15(19)10-6-5-9-14-16(20)13(11-23-14)18-17(21)12-7-3-2-4-8-12/h2-4,7-9,13H,5-6,10-11H2,1H3,(H,18,21)/b14-9+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5986 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.94823	SlogP: 2.3281	Reactive groups: 1

Topological Properties
Globularity: 0.0585651	Sterimol/B1: 3.06797	Sterimol/B2: 3.44591	Sterimol/B3: 4.32828
Sterimol/B4: 8.31459	Sterimol/L: 17.7964

Surface and Volume Properties
Accessible surface: 611.745	Positive charged surface: 382.129	Negative charged surface: 229.616	Volume: 311.75
Hydrophobic surface: 455.472	Hydrophilic surface: 156.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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.