MMsINC Database Search


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

MMsINC code: MMs03761539

Type: Neutral
Formula: C₁₁H₁₄N₄O₂S

SMILES:

S(C)c1ncnc2n(cnc12)C1CC(OC1)CO

InChI:

InChI=1/C11H14N4O2S/c1-18-11-9-10(12-5-13-11)15(6-14-9)7-2-8(3-16)17-4-7/h5-8,16H,2-4H2,1H3/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0605 kcal/mol

Physical Properties
Molecular Weight: 266.325 g/mol	logS: -2.98932	SlogP: 0.966	Reactive groups: 0

Topological Properties
Globularity: 0.05744	Sterimol/B1: 2.92446	Sterimol/B2: 3.18619	Sterimol/B3: 3.76288
Sterimol/B4: 5.28014	Sterimol/L: 15.5531

Surface and Volume Properties
Accessible surface: 472.431	Positive charged surface: 343.002	Negative charged surface: 129.429	Volume: 236.875
Hydrophobic surface: 290.227	Hydrophilic surface: 182.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.