MMsINC Database Search


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

MMsINC code: MMs02501849

Type: Neutral
Formula: C₁₂H₁₆N₄O₅S

SMILES:

S(C)C1=Nc2n(cnc2C(=O)N1C)C1OCC(O)C(O)C1O

InChI:

InChI=1/C12H16N4O5S/c1-15-10(20)6-9(14-12(15)22-2)16(4-13-6)11-8(19)7(18)5(17)3-21-11/h4-5,7-8,11,17-19H,3H2,1-2H3/t5-,7-,8+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5913 kcal/mol

Physical Properties
Molecular Weight: 328.349 g/mol	logS: -1.6603	SlogP: -0.9738	Reactive groups: 0

Topological Properties
Globularity: 0.122736	Sterimol/B1: 3.0846	Sterimol/B2: 3.82405	Sterimol/B3: 4.44597
Sterimol/B4: 6.40639	Sterimol/L: 13.232

Surface and Volume Properties
Accessible surface: 489.38	Positive charged surface: 338.598	Negative charged surface: 150.782	Volume: 269.875
Hydrophobic surface: 259.367	Hydrophilic surface: 230.013

Pharmacophoric Properties
Hydrogen bond donors: 3	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.