MMsINC Database Search


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MMsINC code: MMs02863225

Type: Neutral
Formula: C₁₃H₁₇NS

SMILES:

S(CC(C#N)c1ccccc1)CCCC

InChI:

InChI=1/C13H17NS/c1-2-3-9-15-11-13(10-14)12-7-5-4-6-8-12/h4-8,13H,2-3,9,11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0383 kcal/mol

Physical Properties
Molecular Weight: 219.352 g/mol	logS: -3.70792	SlogP: 3.82708	Reactive groups: 0

Topological Properties
Globularity: 0.0618686	Sterimol/B1: 3.13403	Sterimol/B2: 3.70904	Sterimol/B3: 3.73964
Sterimol/B4: 5.08805	Sterimol/L: 16.1621

Surface and Volume Properties
Accessible surface: 489.831	Positive charged surface: 299.419	Negative charged surface: 190.412	Volume: 237.375
Hydrophobic surface: 377.937	Hydrophilic surface: 111.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.