MMsINC Database Search


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MMsINC code: MMs02389785

Type: Neutral
Formula: C₂₂H₂₁NO₂S

SMILES:

S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(N)C(O)=O

InChI:

InChI=1/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.858 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -5.57332	SlogP: 4.4351	Reactive groups: 0

Topological Properties
Globularity: 0.452453	Sterimol/B1: 2.48384	Sterimol/B2: 4.29136	Sterimol/B3: 6.54488
Sterimol/B4: 9.75603	Sterimol/L: 14.2985

Surface and Volume Properties
Accessible surface: 594.184	Positive charged surface: 339.825	Negative charged surface: 254.359	Volume: 351.125
Hydrophobic surface: 446.336	Hydrophilic surface: 147.848

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.