MMsINC Database Search


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

MMsINC code: MMs00076877

Type: Neutral
Formula: C₁₆H₁₃FN₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)Nc1cc(F)ccc1)cccc2

InChI:

InChI=1/C16H13FN2O2S/c17-10-4-3-5-11(8-10)18-15(20)9-14-16(21)19-12-6-1-2-7-13(12)22-14/h1-8,14H,9H2,(H,18,20)(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8038 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -4.93054	SlogP: 3.2673	Reactive groups: 0

Topological Properties
Globularity: 0.0807863	Sterimol/B1: 2.59245	Sterimol/B2: 3.44311	Sterimol/B3: 4.96433
Sterimol/B4: 6.77899	Sterimol/L: 15.2346

Surface and Volume Properties
Accessible surface: 527.486	Positive charged surface: 267.7	Negative charged surface: 259.785	Volume: 274.375
Hydrophobic surface: 399.77	Hydrophilic surface: 127.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.