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MMsINC code: MMs03444150

Type: Neutral
Formula: C₁₂H₁₇NOS

SMILES:

S(CC)C(=O)N(C(C)c1ccccc1)C

InChI:

InChI=1/C12H17NOS/c1-4-15-12(14)13(3)10(2)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1578 kcal/mol

Physical Properties
Molecular Weight: 223.34 g/mol	logS: -3.12728	SlogP: 3.648	Reactive groups: 0

Topological Properties
Globularity: 0.0855081	Sterimol/B1: 3.23189	Sterimol/B2: 3.76931	Sterimol/B3: 4.06968
Sterimol/B4: 5.2731	Sterimol/L: 14.5514

Surface and Volume Properties
Accessible surface: 456.805	Positive charged surface: 292.247	Negative charged surface: 164.559	Volume: 230.625
Hydrophobic surface: 365.725	Hydrophilic surface: 91.08

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.