MMsINC Database Search


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MMsINC code: MMs00141532

Type: Neutral
Formula: C₁₄H₁₂N₂OS

SMILES:

s1cccc1CNC(=O)C(C#N)c1ccccc1

InChI:

InChI=1/C14H12N2OS/c15-9-13(11-5-2-1-3-6-11)14(17)16-10-12-7-4-8-18-12/h1-8,13H,10H2,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7019 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -3.41898	SlogP: 2.93808	Reactive groups: 0

Topological Properties
Globularity: 0.06598	Sterimol/B1: 3.07117	Sterimol/B2: 3.54104	Sterimol/B3: 4.09475
Sterimol/B4: 5.47276	Sterimol/L: 15.8549

Surface and Volume Properties
Accessible surface: 496.685	Positive charged surface: 237.525	Negative charged surface: 259.16	Volume: 245.875
Hydrophobic surface: 392.878	Hydrophilic surface: 103.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.