MMsINC Database Search


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MMsINC code: MMs01319094

Type: Neutral
Formula: C₁₆H₁₉NOS

SMILES:

s1cccc1CC(NC(=O)c1ccc(cc1C)C)C

InChI:

InChI=1/C16H19NOS/c1-11-6-7-15(12(2)9-11)16(18)17-13(3)10-14-5-4-8-19-14/h4-9,13H,10H2,1-3H3,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3804 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -4.4421	SlogP: 3.72591	Reactive groups: 0

Topological Properties
Globularity: 0.145228	Sterimol/B1: 3.04207	Sterimol/B2: 4.37174	Sterimol/B3: 4.83211
Sterimol/B4: 6.15809	Sterimol/L: 13.573

Surface and Volume Properties
Accessible surface: 522.008	Positive charged surface: 307.219	Negative charged surface: 214.789	Volume: 278
Hydrophobic surface: 481.97	Hydrophilic surface: 40.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.