MMsINC Database Search


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MMsINC code: MMs02108199

Type: Neutral
Formula: C₁₄H₉FOS₂

SMILES:

S1C\C(=C\c2cc(F)ccc2)\C(=O)c2ccsc12

InChI:

InChI=1/C14H9FOS2/c15-11-3-1-2-9(7-11)6-10-8-18-14-12(13(10)16)4-5-17-14/h1-7H,8H2/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.142 kcal/mol

Physical Properties
Molecular Weight: 276.355 g/mol	logS: -5.40333	SlogP: 4.2592	Reactive groups: 1

Topological Properties
Globularity: 0.0504448	Sterimol/B1: 2.59664	Sterimol/B2: 2.81899	Sterimol/B3: 3.7928
Sterimol/B4: 6.70855	Sterimol/L: 13.4408

Surface and Volume Properties
Accessible surface: 449.781	Positive charged surface: 189.966	Negative charged surface: 259.816	Volume: 237.125
Hydrophobic surface: 373.183	Hydrophilic surface: 76.598

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.