MMsINC Database Search


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MMsINC code: MMs01396072

Type: Neutral
Formula: C₂₂H₂₁NO₃S

SMILES:

S(C(C(=O)NCCc1cc(O)c(O)cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO3S/c24-19-12-11-16(15-20(19)25)13-14-23-22(26)21(17-7-3-1-4-8-17)27-18-9-5-2-6-10-18/h1-12,15,21,24-25H,13-14H2,(H,23,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.223 kcal/mol

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -5.45222	SlogP: 4.38557	Reactive groups: 0

Topological Properties
Globularity: 0.0792646	Sterimol/B1: 2.55275	Sterimol/B2: 3.6012	Sterimol/B3: 3.72907
Sterimol/B4: 11.9527	Sterimol/L: 15.8785

Surface and Volume Properties
Accessible surface: 668.246	Positive charged surface: 378.026	Negative charged surface: 290.22	Volume: 364.125
Hydrophobic surface: 520.958	Hydrophilic surface: 147.288

Pharmacophoric Properties
Hydrogen bond donors: 3	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.