MMsINC Database Search


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MMsINC code: MMs02108202

Type: Neutral
Formula: C₁₄H₈F₂OS₂

SMILES:

S1C\C(=C/c2cc(F)c(F)cc2)\C(=O)c2ccsc12

InChI:

InChI=1/C14H8F2OS2/c15-11-2-1-8(6-12(11)16)5-9-7-19-14-10(13(9)17)3-4-18-14/h1-6H,7H2/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0761 kcal/mol

Physical Properties
Molecular Weight: 294.345 g/mol	logS: -5.69831	SlogP: 4.3983	Reactive groups: 1

Topological Properties
Globularity: 0.0358063	Sterimol/B1: 2.12209	Sterimol/B2: 3.36481	Sterimol/B3: 4.07169
Sterimol/B4: 4.91474	Sterimol/L: 14.7278

Surface and Volume Properties
Accessible surface: 455.951	Positive charged surface: 171.604	Negative charged surface: 284.348	Volume: 239.625
Hydrophobic surface: 375.889	Hydrophilic surface: 80.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.