MMsINC Database Search


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MMsINC code: MMs00244111

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S(CC(=O)Nc1noc(c1)C)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C15H14N4O2S/c1-10-7-13(19-21-10)18-14(20)9-22-15-16-8-12(17-15)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4766 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -5.27485	SlogP: 3.10392	Reactive groups: 0

Topological Properties
Globularity: 0.00295252	Sterimol/B1: 2.375	Sterimol/B2: 2.51185	Sterimol/B3: 2.91003
Sterimol/B4: 5.07849	Sterimol/L: 20.6067

Surface and Volume Properties
Accessible surface: 567.042	Positive charged surface: 315.625	Negative charged surface: 251.417	Volume: 285
Hydrophobic surface: 400.744	Hydrophilic surface: 166.298

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