MMsINC Database Search


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MMsINC code: MMs00983304

Type: Neutral
Formula: C₂₄H₂₃NO₂S

SMILES:

s1c-2c(cc1C(=O)N1CCC(CC1)Cc1ccccc1)COc1c-2cccc1

InChI:

InChI=1/C24H23NO2S/c26-24(25-12-10-18(11-13-25)14-17-6-2-1-3-7-17)22-15-19-16-27-21-9-5-4-8-20(21)23(19)28-22/h1-9,15,18H,10-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.772 kcal/mol

Physical Properties
Molecular Weight: 389.519 g/mol	logS: -6.57118	SlogP: 5.66877	Reactive groups: 0

Topological Properties
Globularity: 0.0559355	Sterimol/B1: 2.53704	Sterimol/B2: 3.5432	Sterimol/B3: 3.86501
Sterimol/B4: 9.20773	Sterimol/L: 17.3774

Surface and Volume Properties
Accessible surface: 651.185	Positive charged surface: 400.156	Negative charged surface: 251.029	Volume: 376.875
Hydrophobic surface: 593.321	Hydrophilic surface: 57.864

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: 0

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Ions/Tautomers related molecules: no related molecules available.