MMsINC Database Search


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MMsINC code: MMs02040240

Type: Neutral
Formula: C₁₃H₈BrFOS

SMILES:

Brc1sc(cc1)C(=O)\C=C\c1cc(F)ccc1

InChI:

InChI=1/C13H8BrFOS/c14-13-7-6-12(17-13)11(16)5-4-9-2-1-3-10(15)8-9/h1-8H/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5152 kcal/mol

Physical Properties
Molecular Weight: 311.174 g/mol	logS: -5.46681	SlogP: 4.5458	Reactive groups: 1

Topological Properties
Globularity: 2.62208e-07	Sterimol/B1: 2.17627	Sterimol/B2: 2.19373	Sterimol/B3: 3.56326
Sterimol/B4: 5.55304	Sterimol/L: 14.9721

Surface and Volume Properties
Accessible surface: 481.1	Positive charged surface: 152.196	Negative charged surface: 328.904	Volume: 240.125
Hydrophobic surface: 445.355	Hydrophilic surface: 35.745

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.