MMsINC Database Search


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MMsINC code: MMs00082722

Type: Neutral
Formula: C₁₆H₂₃NOS

SMILES:

S(CC(=O)NCCc1ccccc1)C1CCCCC1

InChI:

InChI=1/C16H23NOS/c18-16(13-19-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3502 kcal/mol

Physical Properties
Molecular Weight: 277.432 g/mol	logS: -4.0555	SlogP: 3.41117	Reactive groups: 0

Topological Properties
Globularity: 0.031893	Sterimol/B1: 2.72566	Sterimol/B2: 3.64364	Sterimol/B3: 3.95705
Sterimol/B4: 4.01612	Sterimol/L: 19.1881

Surface and Volume Properties
Accessible surface: 565.752	Positive charged surface: 384.066	Negative charged surface: 181.686	Volume: 290.875
Hydrophobic surface: 488.419	Hydrophilic surface: 77.333

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