MMsINC Database Search


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MMsINC code: MMs02833664

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)=61.8705 kcal/mol

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

Topological Properties
Globularity: 0.179706	Sterimol/B1: 2.00365	Sterimol/B2: 3.16469	Sterimol/B3: 3.30753
Sterimol/B4: 6.81068	Sterimol/L: 11.2466

Surface and Volume Properties
Accessible surface: 401.196	Positive charged surface: 196.17	Negative charged surface: 205.025	Volume: 200.375
Hydrophobic surface: 215.861	Hydrophilic surface: 185.335

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.