MMsINC Database Search


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MMsINC code: MMs01822956

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

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

InChI:

InChI=1/C22H21N3O2S/c1-3-26-19-9-5-16(6-10-19)21-15-28-22(25-21)17(13-23)14-24-18-7-11-20(12-8-18)27-4-2/h5-12,14-15,24H,3-4H2,1-2H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.045 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.46058	SlogP: 5.58408	Reactive groups: 0

Topological Properties
Globularity: 0.00299419	Sterimol/B1: 2.37489	Sterimol/B2: 2.37668	Sterimol/B3: 3.98818
Sterimol/B4: 6.08681	Sterimol/L: 24.4217

Surface and Volume Properties
Accessible surface: 722.55	Positive charged surface: 408.358	Negative charged surface: 314.191	Volume: 381.5
Hydrophobic surface: 571.142	Hydrophilic surface: 151.408

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.