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MMsINC code: MMs02861284

Type: Neutral
Formula: C₁₂H₁₅NOS

SMILES:

s1c(ccc1C)C(=O)C(CCC#N)CC

InChI:

InChI=1/C12H15NOS/c1-3-10(5-4-8-13)12(14)11-7-6-9(2)15-11/h6-7,10H,3-5H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2032 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -2.86982	SlogP: 3.5692	Reactive groups: 0

Topological Properties
Globularity: 0.106466	Sterimol/B1: 2.33825	Sterimol/B2: 2.45446	Sterimol/B3: 4.41537
Sterimol/B4: 5.89549	Sterimol/L: 14.8149

Surface and Volume Properties
Accessible surface: 444.524	Positive charged surface: 262.369	Negative charged surface: 182.155	Volume: 222.625
Hydrophobic surface: 318.743	Hydrophilic surface: 125.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.