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MMsINC code: MMs03868250

Type: Neutral
Formula: C₁₃H₁₃N₃OS

SMILES:

S\1C=C(N/C/1=N\C(=O)C1CC1C)c1ncccc1

InChI:

InChI=1/C13H13N3OS/c1-8-6-9(8)12(17)16-13-15-11(7-18-13)10-4-2-3-5-14-10/h2-5,7-9H,6H2,1H3,(H,15,16,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0175 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -2.67104	SlogP: 2.255	Reactive groups: 0

Topological Properties
Globularity: 0.0276801	Sterimol/B1: 2.53487	Sterimol/B2: 3.62748	Sterimol/B3: 4.40213
Sterimol/B4: 6.51659	Sterimol/L: 15.697

Surface and Volume Properties
Accessible surface: 502.638	Positive charged surface: 284.934	Negative charged surface: 217.704	Volume: 242.875
Hydrophobic surface: 358.891	Hydrophilic surface: 143.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.