MMsINC Database Search


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MMsINC code: MMs00987674

Type: Neutral
Formula: C₂₀H₂₅NOS

SMILES:

s1cc(c2CCCCCc12)C(=O)NC(Cc1ccccc1)CC

InChI:

InChI=1/C20H25NOS/c1-2-16(13-15-9-5-3-6-10-15)21-20(22)18-14-23-19-12-8-4-7-11-17(18)19/h3,5-6,9-10,14,16H,2,4,7-8,11-13H2,1H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.369 kcal/mol

Physical Properties
Molecular Weight: 327.492 g/mol	logS: -5.14714	SlogP: 4.76801	Reactive groups: 0

Topological Properties
Globularity: 0.130348	Sterimol/B1: 2.54269	Sterimol/B2: 4.02178	Sterimol/B3: 4.89589
Sterimol/B4: 9.11617	Sterimol/L: 14.5445

Surface and Volume Properties
Accessible surface: 582.512	Positive charged surface: 370.418	Negative charged surface: 212.094	Volume: 331.75
Hydrophobic surface: 552.256	Hydrophilic surface: 30.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.