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MMsINC code: MMs00236724

Type: Neutral
Formula: C₁₅H₁₄N₄OS

SMILES:

S(C(C(=O)N)C)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H14N4OS/c1-9(13(16)20)21-15-10(5-4-8-17-15)14-18-11-6-2-3-7-12(11)19-14/h2-9H,1H3,(H2,16,20)(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2177 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -5.17053	SlogP: 2.5908	Reactive groups: 0

Topological Properties
Globularity: 0.0266871	Sterimol/B1: 2.34794	Sterimol/B2: 3.77181	Sterimol/B3: 4.67142
Sterimol/B4: 6.67723	Sterimol/L: 14.5786

Surface and Volume Properties
Accessible surface: 523.834	Positive charged surface: 326.615	Negative charged surface: 197.219	Volume: 272.875
Hydrophobic surface: 353.399	Hydrophilic surface: 170.435

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.