MMsINC Database Search


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MMsINC code: MMs02791478

Type: Neutral
Formula: C₁₄H₁₁NS

SMILES:

SCc1ccccc1-c1cc(ccc1)C#N

InChI:

InChI=1/C14H11NS/c15-9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-16/h1-8,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4732 kcal/mol

Physical Properties
Molecular Weight: 225.315 g/mol	logS: -5.12421	SlogP: 3.92148	Reactive groups: 1

Topological Properties
Globularity: 0.155373	Sterimol/B1: 3.4669	Sterimol/B2: 3.53533	Sterimol/B3: 4.22755
Sterimol/B4: 5.56795	Sterimol/L: 12.5487

Surface and Volume Properties
Accessible surface: 444.212	Positive charged surface: 232.868	Negative charged surface: 208.735	Volume: 226.25
Hydrophobic surface: 316.498	Hydrophilic surface: 127.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.