MMsINC Database Search


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MMsINC code: MMs02125370

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)=64.3738 kcal/mol

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

Topological Properties
Globularity: 0.150045	Sterimol/B1: 2.49679	Sterimol/B2: 3.11371	Sterimol/B3: 3.49095
Sterimol/B4: 6.57182	Sterimol/L: 12.5957

Surface and Volume Properties
Accessible surface: 407.934	Positive charged surface: 206.989	Negative charged surface: 200.945	Volume: 195.25
Hydrophobic surface: 123.65	Hydrophilic surface: 284.284

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.