MMsINC Database Search


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MMsINC code: MMs00654024

Type: Neutral
Formula: C₁₃H₁₉NOS

SMILES:

s1c(ccc1C(=O)NC1CCCCC1)CC

InChI:

InChI=1/C13H19NOS/c1-2-11-8-9-12(16-11)13(15)14-10-6-4-3-5-7-10/h8-10H,2-7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4848 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -3.32398	SlogP: 3.37297	Reactive groups: 0

Topological Properties
Globularity: 0.0479987	Sterimol/B1: 2.42481	Sterimol/B2: 2.86304	Sterimol/B3: 3.47272
Sterimol/B4: 5.42471	Sterimol/L: 15.689

Surface and Volume Properties
Accessible surface: 484.559	Positive charged surface: 328.575	Negative charged surface: 155.984	Volume: 239.125
Hydrophobic surface: 421.066	Hydrophilic surface: 63.493

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.