MMsINC Database Search


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MMsINC code: MMs00587688

Type: Neutral
Formula: C₁₀H₈N₂S

SMILES:

S(C(Cc1ccccc1)C#N)C#N

InChI:

InChI=1/C10H8N2S/c11-7-10(13-8-12)6-9-4-2-1-3-5-9/h1-5,10H,6H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6573 kcal/mol

Physical Properties
Molecular Weight: 188.254 g/mol	logS: -3.22249	SlogP: 2.33554	Reactive groups: 0

Topological Properties
Globularity: 0.177631	Sterimol/B1: 3.51157	Sterimol/B2: 3.71007	Sterimol/B3: 3.76717
Sterimol/B4: 3.9735	Sterimol/L: 11.6812

Surface and Volume Properties
Accessible surface: 392.818	Positive charged surface: 180.642	Negative charged surface: 212.176	Volume: 185.875
Hydrophobic surface: 220.216	Hydrophilic surface: 172.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.