MMsINC Database Search


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MMsINC code: MMs01666031

Type: Tautomer
Formula: C₁₉H₁₉NOS

SMILES:

S(\C(=C/c1ccccc1OCC)\C#N)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H19NOS/c1-4-21-19-8-6-5-7-16(19)12-18(13-20)22-17-10-9-14(2)15(3)11-17/h5-12H,4H2,1-3H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.364 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -6.44835	SlogP: 5.35892	Reactive groups: 0

Topological Properties
Globularity: 0.182732	Sterimol/B1: 1.97673	Sterimol/B2: 3.35134	Sterimol/B3: 7.06614
Sterimol/B4: 8.74713	Sterimol/L: 13.9475

Surface and Volume Properties
Accessible surface: 592.613	Positive charged surface: 345.214	Negative charged surface: 247.399	Volume: 313.875
Hydrophobic surface: 482.719	Hydrophilic surface: 109.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01666030
ENAMINE-ZINC06509629