MMsINC Database Search


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MMsINC code: MMs00060311

Type: Neutral
Formula: C₁₃H₁₉NOS

SMILES:

s1cccc1CC(=O)NC1CCCCCC1

InChI:

InChI=1/C13H19NOS/c15-13(10-12-8-5-9-16-12)14-11-6-3-1-2-4-7-11/h5,8-9,11H,1-4,6-7,10H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4222 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -3.38551	SlogP: 3.12957	Reactive groups: 0

Topological Properties
Globularity: 0.0903026	Sterimol/B1: 2.37373	Sterimol/B2: 3.55456	Sterimol/B3: 4.29706
Sterimol/B4: 4.44314	Sterimol/L: 14.4364

Surface and Volume Properties
Accessible surface: 473.256	Positive charged surface: 306.672	Negative charged surface: 166.584	Volume: 240.375
Hydrophobic surface: 439.014	Hydrophilic surface: 34.242

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.