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CHEMBRIDGE-ZINC04418133

MMsINC code: MMs00769241

Type: Ionized
Formula: C₂₂H₂₂NO₄S-

SMILES:

S(Cc1ccccc1)CC(NC(=O)c1ccccc1C#CC(O)(C)C)C(=O)[O-]

InChI:

InChI=1/C22H23NO4S/c1-22(2,27)13-12-17-10-6-7-11-18(17)20(24)23-19(21(25)26)15-28-14-16-8-4-3-5-9-16/h3-11,19,27H,14-15H2,1-2H3,(H,23,24)(H,25,26)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9686 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -5.90076	SlogP: 1.85711	Reactive groups: 0

Topological Properties
Globularity: 0.22247	Sterimol/B1: 2.51669	Sterimol/B2: 5.06549	Sterimol/B3: 6.41442
Sterimol/B4: 8.72185	Sterimol/L: 16.333

Surface and Volume Properties
Accessible surface: 711.098	Positive charged surface: 398.599	Negative charged surface: 312.5	Volume: 385.625
Hydrophobic surface: 510.158	Hydrophilic surface: 200.94

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:

MMs00769240
CHEMBRIDGE-ZINC04418133