MMsINC Database Search


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MMsINC code: MMs01823189

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1cc(nc1/C(=C\Nc1cc(ccc1C)C)/C#N)-c1cc(OC)ccc1

InChI:

InChI=1/C21H19N3OS/c1-14-7-8-15(2)19(9-14)23-12-17(11-22)21-24-20(13-26-21)16-5-4-6-18(10-16)25-3/h4-10,12-13,23H,1-3H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.76 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -5.39017	SlogP: 5.41212	Reactive groups: 0

Topological Properties
Globularity: 0.113743	Sterimol/B1: 3.29075	Sterimol/B2: 4.07166	Sterimol/B3: 5.30665
Sterimol/B4: 7.78778	Sterimol/L: 16.2418

Surface and Volume Properties
Accessible surface: 645.188	Positive charged surface: 352.177	Negative charged surface: 293.011	Volume: 354.875
Hydrophobic surface: 552.31	Hydrophilic surface: 92.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.