MMsINC Database Search


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MMsINC code: MMs00492512

Type: Neutral
Formula: C₁₃H₁₇NS

SMILES:

S1c2c(NC13CCCCCC3)cccc2

InChI:

InChI=1/C13H17NS/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12(11)15-13/h3-4,7-8,14H,1-2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2396 kcal/mol

Physical Properties
Molecular Weight: 219.352 g/mol	logS: -4.3939	SlogP: 4.2547	Reactive groups: 0

Topological Properties
Globularity: 0.142232	Sterimol/B1: 2.63086	Sterimol/B2: 3.43061	Sterimol/B3: 4.1862
Sterimol/B4: 5.11432	Sterimol/L: 12.9285

Surface and Volume Properties
Accessible surface: 420.663	Positive charged surface: 267.291	Negative charged surface: 153.372	Volume: 222.75
Hydrophobic surface: 380.601	Hydrophilic surface: 40.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.