MMsINC Database Search


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MMsINC code: MMs00824979

Type: Neutral
Formula: C₁₆H₁₀N₂OS

SMILES:

s1c2c(nc1/C(=C\c1ccc(O)cc1)/C#N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9376 kcal/mol

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

Topological Properties
Globularity: 0.0151688	Sterimol/B1: 2.74321	Sterimol/B2: 2.75948	Sterimol/B3: 3.86561
Sterimol/B4: 4.63268	Sterimol/L: 16.7755

Surface and Volume Properties
Accessible surface: 500.671	Positive charged surface: 250.24	Negative charged surface: 250.431	Volume: 258.375
Hydrophobic surface: 366.079	Hydrophilic surface: 134.592

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.