MMsINC Database Search


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MMsINC code: MMs01037277

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

s1cc(nc1-c1ncccc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C16H14N2OS/c1-2-19-13-8-6-12(7-9-13)15-11-20-16(18-15)14-5-3-4-10-17-14/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5858 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.4236	SlogP: 4.2708	Reactive groups: 0

Topological Properties
Globularity: 0.00424427	Sterimol/B1: 2.37465	Sterimol/B2: 2.3762	Sterimol/B3: 3.72019
Sterimol/B4: 5.48257	Sterimol/L: 18.2807

Surface and Volume Properties
Accessible surface: 538.437	Positive charged surface: 313.813	Negative charged surface: 224.624	Volume: 273.375
Hydrophobic surface: 475.984	Hydrophilic surface: 62.453

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.