MMsINC Database Search


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

MMsINC code: MMs02959127

Type: Neutral
Formula: C₁₉H₁₂FNO₅S₂

SMILES:

S1\C(=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)\C(=O)N(CC(O)=O)C1=S

InChI:

InChI=1/C19H12FNO5S2/c20-13-5-3-12(4-6-13)18(25)26-14-7-1-11(2-8-14)9-15-17(24)21(10-16(22)23)19(27)28-15/h1-9H,10H2,(H,22,23)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9364 kcal/mol

Physical Properties
Molecular Weight: 417.437 g/mol	logS: -6.64283	SlogP: 3.3307	Reactive groups: 0

Topological Properties
Globularity: 0.0224876	Sterimol/B1: 2.41488	Sterimol/B2: 2.4842	Sterimol/B3: 3.7368
Sterimol/B4: 7.2537	Sterimol/L: 21.5719

Surface and Volume Properties
Accessible surface: 648.242	Positive charged surface: 287.093	Negative charged surface: 361.149	Volume: 344.25
Hydrophobic surface: 389.588	Hydrophilic surface: 258.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02959128
PUBCHEM-ZINC02917183