MMsINC Database Search


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MMsINC code: MMs00338406

Type: Neutral
Formula: C₁₆H₁₀N₂O₂S

SMILES:

s1c2c(nc1/C(=C/c1cc(O)c(O)cc1)/C#N)cccc2

InChI:

InChI=1/C16H10N2O2S/c17-9-11(7-10-5-6-13(19)14(20)8-10)16-18-12-3-1-2-4-15(12)21-16/h1-8,19-20H/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1757 kcal/mol

Physical Properties
Molecular Weight: 294.334 g/mol	logS: -3.81215	SlogP: 3.77168	Reactive groups: 0

Topological Properties
Globularity: 0.0868258	Sterimol/B1: 2.73396	Sterimol/B2: 4.12419	Sterimol/B3: 4.1888
Sterimol/B4: 7.89482	Sterimol/L: 13.5339

Surface and Volume Properties
Accessible surface: 504.335	Positive charged surface: 257.557	Negative charged surface: 246.778	Volume: 263.25
Hydrophobic surface: 314.431	Hydrophilic surface: 189.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.