MMsINC Database Search


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MMsINC code: MMs01035721

Type: Neutral
Formula: C₁₆H₁₉NOS

SMILES:

s1c(ccc1C(=O)NCCC(C)C)-c1ccccc1

InChI:

InChI=1/C16H19NOS/c1-12(2)10-11-17-16(18)15-9-8-14(19-15)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8027 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -5.29228	SlogP: 4.191	Reactive groups: 0

Topological Properties
Globularity: 0.0165967	Sterimol/B1: 2.38933	Sterimol/B2: 3.07601	Sterimol/B3: 3.72808
Sterimol/B4: 6.61216	Sterimol/L: 17.7405

Surface and Volume Properties
Accessible surface: 539.889	Positive charged surface: 306.529	Negative charged surface: 233.361	Volume: 280.5
Hydrophobic surface: 452.731	Hydrophilic surface: 87.158

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