MMsINC Database Search


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MMsINC code: MMs02012254

Type: Neutral
Formula: C₁₂H₁₂N₂S

SMILES:

S=C(N)\C(=C/c1ccc(cc1)CC)\C#N

InChI:

InChI=1/C12H12N2S/c1-2-9-3-5-10(6-4-9)7-11(8-13)12(14)15/h3-7H,2H2,1H3,(H2,14,15)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.432 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -4.57231	SlogP: 2.44205	Reactive groups: 0

Topological Properties
Globularity: 0.105281	Sterimol/B1: 2.58083	Sterimol/B2: 4.05633	Sterimol/B3: 4.08795
Sterimol/B4: 4.72217	Sterimol/L: 14.1639

Surface and Volume Properties
Accessible surface: 437.655	Positive charged surface: 232.927	Negative charged surface: 204.728	Volume: 217.125
Hydrophobic surface: 226.985	Hydrophilic surface: 210.67

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.