MMsINC Database Search


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MMsINC code: MMs00264511

Type: Neutral
Formula: C₁₆H₁₁N₃OS

SMILES:

S(CC#N)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C16H11N3OS/c17-10-11-21-16-18-14-9-5-4-8-13(14)15(20)19(16)12-6-2-1-3-7-12/h1-9H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5333 kcal/mol

Physical Properties
Molecular Weight: 293.35 g/mol	logS: -5.33453	SlogP: 3.59128	Reactive groups: 0

Topological Properties
Globularity: 0.0864913	Sterimol/B1: 3.40166	Sterimol/B2: 3.62076	Sterimol/B3: 3.62497
Sterimol/B4: 8.95414	Sterimol/L: 14.1489

Surface and Volume Properties
Accessible surface: 515.167	Positive charged surface: 279.413	Negative charged surface: 235.754	Volume: 272.875
Hydrophobic surface: 366.698	Hydrophilic surface: 148.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.