MMsINC Database Search


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MMsINC code: MMs00042704

Type: Neutral
Formula: C₁₃H₁₁N₃OS

SMILES:

S=C(Nc1ncccc1)NC(=O)c1ccccc1

InChI:

InChI=1/C13H11N3OS/c17-12(10-6-2-1-3-7-10)16-13(18)15-11-8-4-5-9-14-11/h1-9H,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.539 kcal/mol

Physical Properties
Molecular Weight: 257.317 g/mol	logS: -3.87148	SlogP: 2.2084	Reactive groups: 0

Topological Properties
Globularity: 0.000392061	Sterimol/B1: 2.15769	Sterimol/B2: 2.50831	Sterimol/B3: 3.48791
Sterimol/B4: 4.66297	Sterimol/L: 16.2759

Surface and Volume Properties
Accessible surface: 469.643	Positive charged surface: 259.981	Negative charged surface: 209.663	Volume: 237.125
Hydrophobic surface: 352.793	Hydrophilic surface: 116.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.