MMsINC Database Search


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MMsINC code: MMs02258506

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S\1c2c(N/C/1=N/N=C/c1c(O)c(ncc1CO)C)cccc2

InChI:

InChI=1/C15H14N4O2S/c1-9-14(21)11(10(8-20)6-16-9)7-17-19-15-18-12-4-2-3-5-13(12)22-15/h2-7,20-21H,8H2,1H3,(H,18,19)/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.736 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -2.78369	SlogP: 2.76202	Reactive groups: 0

Topological Properties
Globularity: 0.00574672	Sterimol/B1: 1.969	Sterimol/B2: 2.44639	Sterimol/B3: 2.51618
Sterimol/B4: 8.25661	Sterimol/L: 16.7186

Surface and Volume Properties
Accessible surface: 547.664	Positive charged surface: 365.115	Negative charged surface: 182.548	Volume: 283
Hydrophobic surface: 357.762	Hydrophilic surface: 189.902

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.