MMsINC Database Search


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MMsINC code: MMs02158852

Type: Neutral
Formula: C₁₇H₁₀F₂OS₄

SMILES:

S1SC(SCC(=O)c2cc(F)c(F)cc2)=C(c2ccccc2)C1=S

InChI:

InChI=1/C17H10F2OS4/c18-12-7-6-11(8-13(12)19)14(20)9-22-17-15(16(21)23-24-17)10-4-2-1-3-5-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3723 kcal/mol

Physical Properties
Molecular Weight: 396.526 g/mol	logS: -9.56156	SlogP: 5.9719	Reactive groups: 1

Topological Properties
Globularity: 0.0349495	Sterimol/B1: 2.39752	Sterimol/B2: 3.37352	Sterimol/B3: 3.50118
Sterimol/B4: 8.32589	Sterimol/L: 16.6069

Surface and Volume Properties
Accessible surface: 583.192	Positive charged surface: 212.49	Negative charged surface: 370.703	Volume: 320.25
Hydrophobic surface: 462.11	Hydrophilic surface: 121.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.