MMsINC Database Search


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MMsINC code: MMs02792058

Type: Neutral
Formula: C₁₄H₁₁NS

SMILES:

SCc1ccccc1-c1ccccc1C#N

InChI:

InChI=1/C14H11NS/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(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)=65.5611 kcal/mol

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

Topological Properties
Globularity: 0.225503	Sterimol/B1: 3.58753	Sterimol/B2: 4.35919	Sterimol/B3: 4.77983
Sterimol/B4: 5.32481	Sterimol/L: 12.1549

Surface and Volume Properties
Accessible surface: 432.682	Positive charged surface: 221.748	Negative charged surface: 209.549	Volume: 225.5
Hydrophobic surface: 327.664	Hydrophilic surface: 105.018

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.