MMsINC Database Search


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

MMsINC code: MMs01285611

Type: Neutral
Formula: C₁₁H₈F₂N₂O₂S

SMILES:

s1ccnc1NC(=O)c1ccc(OC(F)F)cc1

InChI:

InChI=1/C11H8F2N2O2S/c12-10(13)17-8-3-1-7(2-4-8)9(16)15-11-14-5-6-18-11/h1-6,10H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8634 kcal/mol

Physical Properties
Molecular Weight: 270.259 g/mol	logS: -2.96049	SlogP: 3.4167	Reactive groups: 0

Topological Properties
Globularity: 0.00718339	Sterimol/B1: 2.4508	Sterimol/B2: 2.63588	Sterimol/B3: 2.64125
Sterimol/B4: 5.14982	Sterimol/L: 15.7507

Surface and Volume Properties
Accessible surface: 442.66	Positive charged surface: 219.042	Negative charged surface: 223.618	Volume: 216.5
Hydrophobic surface: 288.305	Hydrophilic surface: 154.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.