MMsINC Database Search


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

MMsINC code: MMs02082345

Type: Neutral
Formula: C₁₆H₁₇FN₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)c1ccccc1F

InChI:

InChI=1/C16H17FN2O4S2/c17-15-5-1-2-6-16(15)25(22,23)18-13-7-9-14(10-8-13)19-11-3-4-12-24(19,20)21/h1-2,5-10,18H,3-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.374 kcal/mol

Physical Properties
Molecular Weight: 384.452 g/mol	logS: -3.80764	SlogP: 2.5565	Reactive groups: 0

Topological Properties
Globularity: 0.155058	Sterimol/B1: 2.55064	Sterimol/B2: 3.80177	Sterimol/B3: 4.14551
Sterimol/B4: 7.04488	Sterimol/L: 14.0142

Surface and Volume Properties
Accessible surface: 558.147	Positive charged surface: 297.465	Negative charged surface: 260.682	Volume: 315.625
Hydrophobic surface: 424.974	Hydrophilic surface: 133.173

Pharmacophoric Properties
Hydrogen bond donors: 1	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.