MMsINC Database Search


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MMsINC code: MMs02791747

Type: Neutral
Formula: C₁₄H₁₁NS

SMILES:

SCc1cc(ccc1)-c1cc(ccc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1728 kcal/mol

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

Topological Properties
Globularity: 0.0189099	Sterimol/B1: 2.30656	Sterimol/B2: 2.55251	Sterimol/B3: 3.58081
Sterimol/B4: 6.89736	Sterimol/L: 14.2015

Surface and Volume Properties
Accessible surface: 454.191	Positive charged surface: 214.985	Negative charged surface: 228.135	Volume: 224.875
Hydrophobic surface: 315.44	Hydrophilic surface: 138.751

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.