MMsINC Database Search


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

MMsINC code: MMs02058597

Type: Neutral
Formula: C₁₉H₁₆FNO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)c1cc(F)ccc1

InChI:

InChI=1/C19H16FNO3S2/c20-15-7-4-6-14(12-15)19(22)21-13-18(17-10-5-11-25-17)26(23,24)16-8-2-1-3-9-16/h1-12,18H,13H2,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1877 kcal/mol

Physical Properties
Molecular Weight: 389.471 g/mol	logS: -5.33559	SlogP: 3.9277	Reactive groups: 0

Topological Properties
Globularity: 0.0507467	Sterimol/B1: 2.75161	Sterimol/B2: 3.67613	Sterimol/B3: 4.07611
Sterimol/B4: 8.174	Sterimol/L: 16.1047

Surface and Volume Properties
Accessible surface: 597.343	Positive charged surface: 284.677	Negative charged surface: 312.666	Volume: 337
Hydrophobic surface: 520.868	Hydrophilic surface: 76.475

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