MMsINC Database Search


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

MMsINC code: MMs02417996

Type: Neutral
Formula: C₁₁H₁₄N₄O₃S

SMILES:

S=C1N=CNc2n(cnc12)C1CC(CO)C(O)C1O

InChI:

InChI=1/C11H14N4O3S/c16-2-5-1-6(9(18)8(5)17)15-4-14-7-10(15)12-3-13-11(7)19/h3-6,8-9,16-18H,1-2H2,(H,12,13,19)/t5-,6+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9402 kcal/mol

Physical Properties
Molecular Weight: 282.324 g/mol	logS: -2.12274	SlogP: -0.617	Reactive groups: 0

Topological Properties
Globularity: 0.125203	Sterimol/B1: 2.35228	Sterimol/B2: 2.69989	Sterimol/B3: 4.34643
Sterimol/B4: 5.79178	Sterimol/L: 14.9739

Surface and Volume Properties
Accessible surface: 470.569	Positive charged surface: 317.166	Negative charged surface: 153.402	Volume: 240.125
Hydrophobic surface: 193.764	Hydrophilic surface: 276.805

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.