MMsINC Database Search


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

MMsINC code: MMs03809536

Type: Neutral
Formula: C₈H₁₁N₃O₃S

SMILES:

S1C(OCC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2952 kcal/mol

Physical Properties
Molecular Weight: 229.26 g/mol	logS: -1.3501	SlogP: -0.2992	Reactive groups: 0

Topological Properties
Globularity: 0.0692419	Sterimol/B1: 2.98381	Sterimol/B2: 3.01408	Sterimol/B3: 4.02995
Sterimol/B4: 4.28257	Sterimol/L: 13.4394

Surface and Volume Properties
Accessible surface: 400.707	Positive charged surface: 268.477	Negative charged surface: 132.23	Volume: 190.75
Hydrophobic surface: 190.234	Hydrophilic surface: 210.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.