MMsINC Database Search


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

MMsINC code: MMs03561259

Type: Neutral
Formula: C₁₀H₁₄FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NN)CC)c1ccc(F)cc1

InChI:

InChI=1/C10H14FN3O3S/c1-2-14(7-10(15)13-12)18(16,17)9-5-3-8(11)4-6-9/h3-6H,2,7,12H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0089 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.17912	SlogP: -0.1738	Reactive groups: 0

Topological Properties
Globularity: 0.107128	Sterimol/B1: 2.38298	Sterimol/B2: 2.55824	Sterimol/B3: 5.29739
Sterimol/B4: 6.84828	Sterimol/L: 14.069

Surface and Volume Properties
Accessible surface: 455.763	Positive charged surface: 252.748	Negative charged surface: 203.015	Volume: 231.375
Hydrophobic surface: 255.817	Hydrophilic surface: 199.946

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.