MMsINC Database Search


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MMsINC code: MMs00485951

Type: Neutral
Formula: C₁₂H₁₁N₃OS

SMILES:

S(\C=C\c1ccccc1)C=1NC(=O)C=C(N=1)N

InChI:

InChI=1/C12H11N3OS/c13-10-8-11(16)15-12(14-10)17-7-6-9-4-2-1-3-5-9/h1-8H,(H3,13,14,15,16)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.78297 kcal/mol

Physical Properties
Molecular Weight: 245.306 g/mol	logS: -3.80103	SlogP: 1.6764	Reactive groups: 0

Topological Properties
Globularity: 1.21417e-07	Sterimol/B1: 2.18375	Sterimol/B2: 2.18625	Sterimol/B3: 3.24896
Sterimol/B4: 5.56847	Sterimol/L: 15.1665

Surface and Volume Properties
Accessible surface: 464.52	Positive charged surface: 235.992	Negative charged surface: 228.528	Volume: 227
Hydrophobic surface: 264.247	Hydrophilic surface: 200.273

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