MMsINC Database Search


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MMsINC code: MMs01897835

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

s1cc(nc1/C(=C/Nc1ccc(OCC)cc1)/C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C21H19N3O2S/c1-3-26-19-10-6-17(7-11-19)23-13-16(12-22)21-24-20(14-27-21)15-4-8-18(25-2)9-5-15/h4-11,13-14,23H,3H2,1-2H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.339 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -5.13337	SlogP: 5.19398	Reactive groups: 0

Topological Properties
Globularity: 0.00273677	Sterimol/B1: 2.37431	Sterimol/B2: 2.37698	Sterimol/B3: 2.56334
Sterimol/B4: 7.4668	Sterimol/L: 23.3763

Surface and Volume Properties
Accessible surface: 683.987	Positive charged surface: 389.096	Negative charged surface: 294.89	Volume: 365.375
Hydrophobic surface: 555.183	Hydrophilic surface: 128.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.