MMsINC Database Search


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MMsINC code: MMs00127081

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S(C(C(=O)Nc1ccccc1CC)C)c1ccccc1

InChI:

InChI=1/C17H19NOS/c1-3-14-9-7-8-12-16(14)18-17(19)13(2)20-15-10-5-4-6-11-15/h4-13H,3H2,1-2H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.941 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -5.40561	SlogP: 4.36827	Reactive groups: 0

Topological Properties
Globularity: 0.173456	Sterimol/B1: 1.99239	Sterimol/B2: 4.92995	Sterimol/B3: 5.67347
Sterimol/B4: 5.72449	Sterimol/L: 13.9671

Surface and Volume Properties
Accessible surface: 529.194	Positive charged surface: 294.756	Negative charged surface: 234.438	Volume: 290.5
Hydrophobic surface: 440.368	Hydrophilic surface: 88.826

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.