MMsINC Database Search


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MMsINC code: MMs01581992

Type: Neutral
Formula: C₁₃H₁₀N₂S

SMILES:

s1c(ccc1\C=C(/C#N)\c1ncccc1)C

InChI:

InChI=1/C13H10N2S/c1-10-5-6-12(16-10)8-11(9-14)13-4-2-3-7-15-13/h2-8H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9104 kcal/mol

Physical Properties
Molecular Weight: 226.303 g/mol	logS: -3.03396	SlogP: 3.5157	Reactive groups: 0

Topological Properties
Globularity: 0.00446399	Sterimol/B1: 2.19335	Sterimol/B2: 2.51215	Sterimol/B3: 3.72151
Sterimol/B4: 5.0523	Sterimol/L: 14.8589

Surface and Volume Properties
Accessible surface: 440.609	Positive charged surface: 240.23	Negative charged surface: 200.379	Volume: 221.125
Hydrophobic surface: 375.585	Hydrophilic surface: 65.024

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.