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NCID-ZINC01624062

MMsINC code: MMs02271216

Type: Tautomer
Formula: C₁₃H₁₀N₂S

SMILES:

Sc1ccccc1Nc1ccccc1C#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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.587 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 226.303 g/mol	logS: -4.37411	SlogP: 3.59058	Reactive groups: 0

Topological Properties
Globularity: 0.0834646	Sterimol/B1: 2.93209	Sterimol/B2: 3.03882	Sterimol/B3: 3.70849
Sterimol/B4: 6.33991	Sterimol/L: 12.2276

Surface and Volume Properties
Accessible surface: 438.731	Positive charged surface: 216.175	Negative charged surface: 222.556	Volume: 217.375
Hydrophobic surface: 314.131	Hydrophilic surface: 124.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02271215
NCID-ZINC01624062