MMsINC Database Search


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MMsINC code: MMs00119392

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S(C(C(=O)NCc1ccccc1C)C)c1ccccc1

InChI:

InChI=1/C17H19NOS/c1-13-8-6-7-9-15(13)12-18-17(19)14(2)20-16-10-4-3-5-11-16/h3-11,14H,12H2,1-2H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.622 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -5.14788	SlogP: 4.05842	Reactive groups: 0

Topological Properties
Globularity: 0.0700994	Sterimol/B1: 2.91369	Sterimol/B2: 2.95198	Sterimol/B3: 3.53123
Sterimol/B4: 7.68685	Sterimol/L: 14.9541

Surface and Volume Properties
Accessible surface: 523.533	Positive charged surface: 287.424	Negative charged surface: 236.109	Volume: 291
Hydrophobic surface: 437.898	Hydrophilic surface: 85.635

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.