MMsINC Database Search


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MMsINC code: MMs03369357

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)=29.2998 kcal/mol

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

Topological Properties
Globularity: 0.0772297	Sterimol/B1: 2.10878	Sterimol/B2: 3.05354	Sterimol/B3: 3.71697
Sterimol/B4: 6.79512	Sterimol/L: 14.2977

Surface and Volume Properties
Accessible surface: 476.45	Positive charged surface: 308.366	Negative charged surface: 168.084	Volume: 241.625
Hydrophobic surface: 424.868	Hydrophilic surface: 51.582

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.