MMsINC Database Search


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MMsINC code: MMs00246800

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

s1cccc1CNC(=O)C1(CCCC1)c1ccccc1

InChI:

InChI=1/C17H19NOS/c19-16(18-13-15-9-6-12-20-15)17(10-4-5-11-17)14-7-2-1-3-8-14/h1-3,6-9,12H,4-5,10-11,13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.297 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.49899	SlogP: 4.1427	Reactive groups: 0

Topological Properties
Globularity: 0.140571	Sterimol/B1: 2.55691	Sterimol/B2: 3.34412	Sterimol/B3: 4.04712
Sterimol/B4: 8.47507	Sterimol/L: 13.32

Surface and Volume Properties
Accessible surface: 514.859	Positive charged surface: 288.035	Negative charged surface: 226.824	Volume: 285.5
Hydrophobic surface: 484.371	Hydrophilic surface: 30.488

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.