MMsINC Database Search


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MMsINC code: MMs02170976

Type: Neutral
Formula: C₂₂H₁₃NOS

SMILES:

s1cc(cc1\C=C(\C(=O)c1ccccc1)/C#N)C#Cc1ccccc1

InChI:

InChI=1/C22H13NOS/c23-15-20(22(24)19-9-5-2-6-10-19)14-21-13-18(16-25-21)12-11-17-7-3-1-4-8-17/h1-10,13-14,16H/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.509 kcal/mol

Physical Properties
Molecular Weight: 339.418 g/mol	logS: -6.82684	SlogP: 4.93779	Reactive groups: 1

Topological Properties
Globularity: 0.00352576	Sterimol/B1: 2.54899	Sterimol/B2: 2.60802	Sterimol/B3: 3.77881
Sterimol/B4: 4.60475	Sterimol/L: 21.4532

Surface and Volume Properties
Accessible surface: 621.748	Positive charged surface: 282.478	Negative charged surface: 339.27	Volume: 331.25
Hydrophobic surface: 545.872	Hydrophilic surface: 75.876

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.