MMsINC Database Search


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MMsINC code: MMs02679844

Type: Neutral
Formula: C₁₃H₁₄N₄O₂S

SMILES:

S(CC(=O)c1cc(OC)ccc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C13H14N4O2S/c1-19-9-4-2-3-8(5-9)10(18)7-20-13-16-11(14)6-12(15)17-13/h2-6H,7H2,1H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1747 kcal/mol

Physical Properties
Molecular Weight: 290.347 g/mol	logS: -4.12479	SlogP: 1.6246	Reactive groups: 0

Topological Properties
Globularity: 0.00446199	Sterimol/B1: 2.37474	Sterimol/B2: 2.37681	Sterimol/B3: 4.1706
Sterimol/B4: 4.68853	Sterimol/L: 18.1197

Surface and Volume Properties
Accessible surface: 527.405	Positive charged surface: 342.011	Negative charged surface: 185.394	Volume: 264.75
Hydrophobic surface: 269.312	Hydrophilic surface: 258.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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.