MMsINC Database Search


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MMsINC code: MMs01287586

Type: Neutral
Formula: C₂₃H₂₃NO₂S

SMILES:

s1cccc1C(=O)N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO2S/c25-22(21-12-7-17-27-21)24-15-13-20(14-16-24)23(26,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,17,20,26H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.88 kcal/mol

Physical Properties
Molecular Weight: 377.508 g/mol	logS: -5.19366	SlogP: 4.8479	Reactive groups: 0

Topological Properties
Globularity: 0.116695	Sterimol/B1: 2.49047	Sterimol/B2: 3.40439	Sterimol/B3: 4.24595
Sterimol/B4: 8.80602	Sterimol/L: 16.0677

Surface and Volume Properties
Accessible surface: 618.982	Positive charged surface: 341.177	Negative charged surface: 277.805	Volume: 365.625
Hydrophobic surface: 563.411	Hydrophilic surface: 55.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.