MMsINC Database Search


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MMsINC code: MMs01823675

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

s1cc(nc1/C(=C\Nc1cc(OC)c(OC)cc1)/C#N)-c1ccc(cc1C)C

InChI:

InChI=1/C22H21N3O2S/c1-14-5-7-18(15(2)9-14)19-13-28-22(25-19)16(11-23)12-24-17-6-8-20(26-3)21(10-17)27-4/h5-10,12-13,24H,1-4H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.837 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.754	SlogP: 5.42072	Reactive groups: 0

Topological Properties
Globularity: 0.0181185	Sterimol/B1: 2.75238	Sterimol/B2: 4.06237	Sterimol/B3: 4.76879
Sterimol/B4: 4.89127	Sterimol/L: 21.0739

Surface and Volume Properties
Accessible surface: 693.438	Positive charged surface: 420.182	Negative charged surface: 273.256	Volume: 379
Hydrophobic surface: 593.017	Hydrophilic surface: 100.421

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.