MMsINC Database Search


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MMsINC code: MMs02976582

Type: Neutral
Formula: C₂₅H₁₆F₂N₂OS₂

SMILES:

S1\C(=C\c2c3c(n(c2)Cc2ccccc2F)cccc3)\C(=O)N(c2cc(F)ccc2)C1=S

InChI:

InChI=1/C25H16F2N2OS2/c26-18-7-5-8-19(13-18)29-24(30)23(32-25(29)31)12-17-15-28(22-11-4-2-9-20(17)22)14-16-6-1-3-10-21(16)27/h1-13,15H,14H2/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.804 kcal/mol

Physical Properties
Molecular Weight: 462.544 g/mol	logS: -8.60358	SlogP: 6.64	Reactive groups: 0

Topological Properties
Globularity: 0.135013	Sterimol/B1: 3.17625	Sterimol/B2: 4.34046	Sterimol/B3: 5.21809
Sterimol/B4: 8.68163	Sterimol/L: 16.2022

Surface and Volume Properties
Accessible surface: 706.921	Positive charged surface: 310.187	Negative charged surface: 390.774	Volume: 405.125
Hydrophobic surface: 564.535	Hydrophilic surface: 142.386

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: 0

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Ions/Tautomers related molecules: no related molecules available.