MMsINC Database Search


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MMsINC code: MMs01910221

Type: Neutral
Formula: C₁₆H₁₀N₂OS

SMILES:

s1c2c(nc1/C(=C/c1cc(O)ccc1)/C#N)cccc2

InChI:

InChI=1/C16H10N2OS/c17-10-12(8-11-4-3-5-13(19)9-11)16-18-14-6-1-2-7-15(14)20-16/h1-9,19H/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2927 kcal/mol

Physical Properties
Molecular Weight: 278.335 g/mol	logS: -4.1741	SlogP: 4.06608	Reactive groups: 0

Topological Properties
Globularity: 0.0888893	Sterimol/B1: 2.74642	Sterimol/B2: 4.03491	Sterimol/B3: 4.13327
Sterimol/B4: 7.56383	Sterimol/L: 13.4727

Surface and Volume Properties
Accessible surface: 490.315	Positive charged surface: 244.402	Negative charged surface: 245.913	Volume: 257.875
Hydrophobic surface: 345.874	Hydrophilic surface: 144.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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.