MMsINC Database Search


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MMsINC code: MMs03369339

Type: Neutral
Formula: C₁₃H₁₉NOS

SMILES:

s1cccc1CC(=O)NC1CCCCC1C

InChI:

InChI=1/C13H19NOS/c1-10-5-2-3-7-12(10)14-13(15)9-11-6-4-8-16-11/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,14,15)/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8324 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -3.07206	SlogP: 2.98547	Reactive groups: 0

Topological Properties
Globularity: 0.0930149	Sterimol/B1: 2.05937	Sterimol/B2: 3.16595	Sterimol/B3: 3.60184
Sterimol/B4: 6.82965	Sterimol/L: 13.7416

Surface and Volume Properties
Accessible surface: 467.101	Positive charged surface: 298.234	Negative charged surface: 168.867	Volume: 243
Hydrophobic surface: 424.414	Hydrophilic surface: 42.687

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

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Ions/Tautomers related molecules: no related molecules available.