MMsINC Database Search


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MMsINC code: MMs01648901

Type: Neutral
Formula: C₂₃H₂₃NO₂S

SMILES:

S(C)c1ccc(cc1)CN(C(=O)COc1ccccc1-c1ccccc1)C

InChI:

InChI=1/C23H23NO2S/c1-24(16-18-12-14-20(27-2)15-13-18)23(25)17-26-22-11-7-6-10-21(22)19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.525 kcal/mol

Physical Properties
Molecular Weight: 377.508 g/mol	logS: -6.71752	SlogP: 5.3793	Reactive groups: 0

Topological Properties
Globularity: 0.116959	Sterimol/B1: 2.94484	Sterimol/B2: 3.11842	Sterimol/B3: 5.62299
Sterimol/B4: 8.83414	Sterimol/L: 17.1559

Surface and Volume Properties
Accessible surface: 672.365	Positive charged surface: 399.316	Negative charged surface: 269.247	Volume: 380.125
Hydrophobic surface: 600.927	Hydrophilic surface: 71.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.