MMsINC Database Search


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

MMsINC code: MMs03809908

Type: Neutral
Formula: C₉H₁₀FN₅O₂S

SMILES:

S1CC(OC1CO)n1c2nc(F)nc(N)c2nc1

InChI:

InChI=1/C9H10FN5O2S/c10-9-13-7(11)6-8(14-9)15(3-12-6)4-2-18-5(1-16)17-4/h3-5,16H,1-2H2,(H2,11,13,14)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0244 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.13709	SlogP: 0.2235	Reactive groups: 1

Topological Properties
Globularity: 0.0474935	Sterimol/B1: 2.48741	Sterimol/B2: 3.01949	Sterimol/B3: 3.55047
Sterimol/B4: 5.77217	Sterimol/L: 13.6623

Surface and Volume Properties
Accessible surface: 445.372	Positive charged surface: 301.425	Negative charged surface: 143.947	Volume: 214.125
Hydrophobic surface: 206.303	Hydrophilic surface: 239.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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.