MMsINC Database Search


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MMsINC code: MMs02657073

Type: Tautomer
Formula: C₁₂H₁₂N₂OS

SMILES:

S1C(C)C(=C(C(=O)N)C1=N)c1ccccc1

InChI:

InChI=1/C12H12N2OS/c1-7-9(8-5-3-2-4-6-8)10(11(13)15)12(14)16-7/h2-7,14H,1H3,(H2,13,15)/b14-12-/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1872 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -4.218	SlogP: 2.03807	Reactive groups: 0

Topological Properties
Globularity: 0.129878	Sterimol/B1: 2.47613	Sterimol/B2: 2.89233	Sterimol/B3: 3.45467
Sterimol/B4: 7.642	Sterimol/L: 12.2153

Surface and Volume Properties
Accessible surface: 418.798	Positive charged surface: 246.546	Negative charged surface: 172.252	Volume: 216.5
Hydrophobic surface: 225.596	Hydrophilic surface: 193.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02657071
PUBCHEM-ZINC00333131