MMsINC Database Search


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MMsINC code: MMs02212955

Type: Neutral
Formula: C₁₀H₈N₂O₂S

SMILES:

S=C(N)\C(=C\c1cc(O)c(O)cc1)\C#N

InChI:

InChI=1/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1664 kcal/mol

Physical Properties
Molecular Weight: 220.252 g/mol	logS: -2.85927	SlogP: 1.29088	Reactive groups: 0

Topological Properties
Globularity: 0.0393522	Sterimol/B1: 2.50472	Sterimol/B2: 3.03373	Sterimol/B3: 3.64895
Sterimol/B4: 5.6864	Sterimol/L: 12.8115

Surface and Volume Properties
Accessible surface: 411.791	Positive charged surface: 204.329	Negative charged surface: 207.462	Volume: 194.875
Hydrophobic surface: 131.972	Hydrophilic surface: 279.819

Pharmacophoric Properties
Hydrogen bond donors: 3	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.