MMsINC Database Search


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MMsINC code: MMs02833663

Type: Neutral
Formula: C₁₁H₁₀N₂S

SMILES:

S=C(N)\C(=C\c1ccccc1C)\C#N

InChI:

InChI=1/C11H10N2S/c1-8-4-2-3-5-9(8)6-10(7-12)11(13)14/h2-6H,1H3,(H2,13,14)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6454 kcal/mol

Physical Properties
Molecular Weight: 202.281 g/mol	logS: -4.05709	SlogP: 2.1881	Reactive groups: 0

Topological Properties
Globularity: 0.0416133	Sterimol/B1: 2.09017	Sterimol/B2: 2.81578	Sterimol/B3: 3.5516
Sterimol/B4: 6.76386	Sterimol/L: 12.023

Surface and Volume Properties
Accessible surface: 405.225	Positive charged surface: 197.599	Negative charged surface: 207.626	Volume: 197.375
Hydrophobic surface: 224.329	Hydrophilic surface: 180.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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.