MMsINC Database Search


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MMsINC code: MMs01689227

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)=86.5694 kcal/mol

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

Topological Properties
Globularity: 0.015986	Sterimol/B1: 2.92351	Sterimol/B2: 2.92819	Sterimol/B3: 3.6517
Sterimol/B4: 4.82889	Sterimol/L: 16.8092

Surface and Volume Properties
Accessible surface: 512.098	Positive charged surface: 264.918	Negative charged surface: 247.179	Volume: 263.875
Hydrophobic surface: 335.393	Hydrophilic surface: 176.705

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.