MMsINC Database Search


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MMsINC code: MMs03463817

Type: Neutral
Formula: C₁₉H₁₉NOS

SMILES:

S1CCN2C1(c1c(cccc1)C2=O)c1cc(ccc1)C(C)C

InChI:

InChI=1/C19H19NOS/c1-13(2)14-6-5-7-15(12-14)19-17-9-4-3-8-16(17)18(21)20(19)10-11-22-19/h3-9,12-13H,10-11H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5271 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -6.01636	SlogP: 4.5252	Reactive groups: 0

Topological Properties
Globularity: 0.175631	Sterimol/B1: 3.73867	Sterimol/B2: 4.60026	Sterimol/B3: 5.32811
Sterimol/B4: 5.98245	Sterimol/L: 13.3887

Surface and Volume Properties
Accessible surface: 540.22	Positive charged surface: 329.023	Negative charged surface: 211.197	Volume: 305.5
Hydrophobic surface: 431.236	Hydrophilic surface: 108.984

Pharmacophoric Properties
Hydrogen bond donors: 0	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.