MMsINC Database Search


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MMsINC code: MMs02098355

Type: Neutral
Formula: C₁₃H₁₀N₂S

SMILES:

S(c1cnccc1C#N)c1ccc(cc1)C

InChI:

InChI=1/C13H10N2S/c1-10-2-4-12(5-3-10)16-13-9-15-7-6-11(13)8-14/h2-7,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8353 kcal/mol

Physical Properties
Molecular Weight: 226.303 g/mol	logS: -3.79685	SlogP: 3.4129	Reactive groups: 0

Topological Properties
Globularity: 0.0928942	Sterimol/B1: 3.58573	Sterimol/B2: 3.66614	Sterimol/B3: 3.69351
Sterimol/B4: 5.33817	Sterimol/L: 13.5428

Surface and Volume Properties
Accessible surface: 445.609	Positive charged surface: 251.61	Negative charged surface: 193.999	Volume: 220.375
Hydrophobic surface: 328.949	Hydrophilic surface: 116.66

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.