MMsINC Database Search


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MMsINC code: MMs02108198

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)=61.66 kcal/mol

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

Topological Properties
Globularity: 0.036457	Sterimol/B1: 2.49212	Sterimol/B2: 3.37045	Sterimol/B3: 3.70501
Sterimol/B4: 4.96324	Sterimol/L: 14.4819

Surface and Volume Properties
Accessible surface: 452.981	Positive charged surface: 182.157	Negative charged surface: 270.825	Volume: 236.875
Hydrophobic surface: 372.88	Hydrophilic surface: 80.101

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.