MMsINC Database Search


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MMsINC code: MMs03452049

Type: Neutral
Formula: C₁₃H₁₀N₂S

SMILES:

S(Cc1ccccc1)c1nccc(c1)C#N

InChI:

InChI=1/C13H10N2S/c14-9-12-6-7-15-13(8-12)16-10-11-4-2-1-3-5-11/h1-8H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.157 kcal/mol

Physical Properties
Molecular Weight: 226.303 g/mol	logS: -3.57823	SlogP: 3.51198	Reactive groups: 0

Topological Properties
Globularity: 0.071276	Sterimol/B1: 3.61702	Sterimol/B2: 3.62053	Sterimol/B3: 3.70456
Sterimol/B4: 4.5639	Sterimol/L: 15.6778

Surface and Volume Properties
Accessible surface: 459.42	Positive charged surface: 255.679	Negative charged surface: 203.741	Volume: 224.125
Hydrophobic surface: 333.848	Hydrophilic surface: 125.572

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.