MMsINC Database Search


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MMsINC code: MMs01232081

Type: Neutral
Formula: C₁₅H₁₂N₂OS

SMILES:

s1cccc1\C=C(/C(=O)NCc1ccccc1)\C#N

InChI:

InChI=1/C15H12N2OS/c16-10-13(9-14-7-4-8-19-14)15(18)17-11-12-5-2-1-3-6-12/h1-9H,11H2,(H,17,18)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3371 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -3.99836	SlogP: 3.23788	Reactive groups: 0

Topological Properties
Globularity: 0.0477733	Sterimol/B1: 3.08365	Sterimol/B2: 3.61715	Sterimol/B3: 3.61877
Sterimol/B4: 5.21264	Sterimol/L: 16.6349

Surface and Volume Properties
Accessible surface: 506.65	Positive charged surface: 246.62	Negative charged surface: 260.03	Volume: 255.875
Hydrophobic surface: 407.26	Hydrophilic surface: 99.39

Pharmacophoric Properties
Hydrogen bond donors: 1	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.