MMsINC Database Search


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MMsINC code: MMs01620615

Type: Neutral
Formula: C₁₆H₁₄N₂S

SMILES:

SCc1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H14N2S/c19-12-14-11-18(15-9-5-2-6-10-15)17-16(14)13-7-3-1-4-8-13/h1-11,19H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4787 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -4.89599	SlogP: 4.2355	Reactive groups: 1

Topological Properties
Globularity: 0.0243647	Sterimol/B1: 2.77316	Sterimol/B2: 3.13351	Sterimol/B3: 3.2326
Sterimol/B4: 7.11409	Sterimol/L: 15.1862

Surface and Volume Properties
Accessible surface: 505.095	Positive charged surface: 258.399	Negative charged surface: 246.695	Volume: 263.5
Hydrophobic surface: 426.05	Hydrophilic surface: 79.045

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.