MMsINC Database Search


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MMsINC code: MMs02271215

Type: Neutral
Formula: C₁₃H₉N₂S-

SMILES:

[S-]c1ccccc1Nc1ccccc1C#N

InChI:

InChI=1/C13H10N2S/c14-9-10-5-1-2-6-11(10)15-12-7-3-4-8-13(12)16/h1-8,15-16H/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1658 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -4.50791	SlogP: 3.20768	Reactive groups: 0

Topological Properties
Globularity: 0.0846983	Sterimol/B1: 2.79635	Sterimol/B2: 4.07086	Sterimol/B3: 4.12573
Sterimol/B4: 5.38936	Sterimol/L: 12.844

Surface and Volume Properties
Accessible surface: 432.016	Positive charged surface: 186.91	Negative charged surface: 245.106	Volume: 218.75
Hydrophobic surface: 301.092	Hydrophilic surface: 130.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	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

MMs02271216
NCID-ZINC01624062