MMsINC Database Search


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MMsINC code: MMs00177622

Type: Neutral
Formula: C₁₃H₁₉NOS

SMILES:

s1cccc1CC(=O)N1C(CCCC1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0755 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -2.70173	SlogP: 3.08007	Reactive groups: 0

Topological Properties
Globularity: 0.139066	Sterimol/B1: 2.34533	Sterimol/B2: 3.09598	Sterimol/B3: 4.14404
Sterimol/B4: 6.6862	Sterimol/L: 13.3881

Surface and Volume Properties
Accessible surface: 453.869	Positive charged surface: 287.349	Negative charged surface: 166.519	Volume: 239.5
Hydrophobic surface: 407.976	Hydrophilic surface: 45.893

Pharmacophoric Properties
Hydrogen bond donors: 0	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.