MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02446346

Type: Neutral
Formula: C₁₂H₁₆N₄O₄S

SMILES:

S(C)c1ncnc2n(cnc12)C1C(O)C(OC1OC)CO

InChI:

InChI=1/C12H16N4O4S/c1-19-12-8(9(18)6(3-17)20-12)16-5-15-7-10(16)13-4-14-11(7)21-2/h4-6,8-9,12,17-18H,3H2,1-2H3/t6-,8+,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0432 kcal/mol

Physical Properties
Molecular Weight: 312.35 g/mol	logS: -2.60838	SlogP: -0.0907	Reactive groups: 0

Topological Properties
Globularity: 0.121006	Sterimol/B1: 2.0784	Sterimol/B2: 3.12174	Sterimol/B3: 5.08295
Sterimol/B4: 7.54392	Sterimol/L: 15.5421

Surface and Volume Properties
Accessible surface: 527.809	Positive charged surface: 402.717	Negative charged surface: 125.092	Volume: 269.75
Hydrophobic surface: 317.585	Hydrophilic surface: 210.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.