MMsINC Database Search


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MMsINC code: MMs01546634

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

s1cccc1C(NC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H21NO4S/c1-16(19-13-8-14-28-19)23-20(24)15-27-21(25)22(26,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,16,26H,15H2,1H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.53 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -5.40632	SlogP: 3.8116	Reactive groups: 0

Topological Properties
Globularity: 0.0938606	Sterimol/B1: 2.22543	Sterimol/B2: 3.4387	Sterimol/B3: 5.97244
Sterimol/B4: 8.01107	Sterimol/L: 18.174

Surface and Volume Properties
Accessible surface: 680.646	Positive charged surface: 367.231	Negative charged surface: 313.415	Volume: 372.125
Hydrophobic surface: 574.908	Hydrophilic surface: 105.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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.