MMsINC Database Search


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MMsINC code: MMs02914951

Type: Neutral
Formula: C₁₂H₁₉NOS

SMILES:

s1cccc1CC(=O)NCCCCCC

InChI:

InChI=1/C12H19NOS/c1-2-3-4-5-8-13-12(14)10-11-7-6-9-15-11/h6-7,9H,2-5,8,10H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2518 kcal/mol

Physical Properties
Molecular Weight: 225.356 g/mol	logS: -3.47379	SlogP: 2.98707	Reactive groups: 0

Topological Properties
Globularity: 0.0325914	Sterimol/B1: 2.94828	Sterimol/B2: 3.26582	Sterimol/B3: 3.29619
Sterimol/B4: 3.91688	Sterimol/L: 17.9207

Surface and Volume Properties
Accessible surface: 503.048	Positive charged surface: 338.347	Negative charged surface: 164.7	Volume: 236.875
Hydrophobic surface: 435.446	Hydrophilic surface: 67.602

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.