MMsINC Database Search


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MMsINC code: MMs00983115

Type: Neutral
Formula: C₂₀H₂₃NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CC(CC(C1)C)C)cccc3C

InChI:

InChI=1/C20H23NO2S/c1-12-7-13(2)10-21(9-12)20(22)17-8-15-11-23-16-6-4-5-14(3)18(16)19(15)24-17/h4-6,8,12-13H,7,9-11H2,1-3H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.236 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -5.43126	SlogP: 5.00042	Reactive groups: 0

Topological Properties
Globularity: 0.0719784	Sterimol/B1: 2.26982	Sterimol/B2: 2.62898	Sterimol/B3: 5.30589
Sterimol/B4: 6.93026	Sterimol/L: 16.9146

Surface and Volume Properties
Accessible surface: 581.634	Positive charged surface: 384.595	Negative charged surface: 197.039	Volume: 329.5
Hydrophobic surface: 480.715	Hydrophilic surface: 100.919

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

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.