MMsINC Database Search


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MMsINC code: MMs03463791

Type: Neutral
Formula: C₁₉H₁₉NOS

SMILES:

S1CCN2C1(c1c(cccc1)C2=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H19NOS/c1-13(2)14-7-9-15(10-8-14)19-17-6-4-3-5-16(17)18(21)20(19)11-12-22-19/h3-10,13H,11-12H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7959 kcal/mol

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

Topological Properties
Globularity: 0.164765	Sterimol/B1: 3.20669	Sterimol/B2: 3.77855	Sterimol/B3: 4.70092
Sterimol/B4: 7.22818	Sterimol/L: 13.6555

Surface and Volume Properties
Accessible surface: 542.421	Positive charged surface: 330.662	Negative charged surface: 211.759	Volume: 305.875
Hydrophobic surface: 432.997	Hydrophilic surface: 109.424

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.