MMsINC Database Search


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MMsINC code: MMs02617636

Type: Neutral
Formula: C₁₃H₁₁N₃OS

SMILES:

S(Cc1[nH+]cccc1[O-])c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7948 kcal/mol

Physical Properties
Molecular Weight: 257.317 g/mol	logS: -3.96451	SlogP: 3.0795	Reactive groups: 0

Topological Properties
Globularity: 0.0537634	Sterimol/B1: 3.65558	Sterimol/B2: 3.76257	Sterimol/B3: 4.15916
Sterimol/B4: 4.52006	Sterimol/L: 16.2801

Surface and Volume Properties
Accessible surface: 479.443	Positive charged surface: 271.925	Negative charged surface: 207.518	Volume: 235.375
Hydrophobic surface: 313.404	Hydrophilic surface: 166.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.