MMsINC Database Search


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MMsINC code: MMs02107435

Type: Neutral
Formula: C₁₃H₁₀N₂S

SMILES:

s1cc(cc1)/C(=C/Nc1ccccc1)/C#N

InChI:

InChI=1/C13H10N2S/c14-8-12(11-6-7-16-10-11)9-15-13-4-2-1-3-5-13/h1-7,9-10,15H/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6175 kcal/mol

Physical Properties
Molecular Weight: 226.303 g/mol	logS: -3.26252	SlogP: 3.72468	Reactive groups: 0

Topological Properties
Globularity: 0.0439641	Sterimol/B1: 2.9542	Sterimol/B2: 3.33193	Sterimol/B3: 3.74985
Sterimol/B4: 6.16167	Sterimol/L: 14.0828

Surface and Volume Properties
Accessible surface: 453.975	Positive charged surface: 191.141	Negative charged surface: 262.835	Volume: 222.5
Hydrophobic surface: 377.58	Hydrophilic surface: 76.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.