MMsINC Database Search


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MMsINC code: MMs02040228

Type: Neutral
Formula: C₁₃H₈BrFOS

SMILES:

Brc1sc(cc1)C(=O)\C=C\c1ccc(F)cc1

InChI:

InChI=1/C13H8BrFOS/c14-13-8-7-12(17-13)11(16)6-3-9-1-4-10(15)5-2-9/h1-8H/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7763 kcal/mol

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

Topological Properties
Globularity: 1.69549e-07	Sterimol/B1: 2.18006	Sterimol/B2: 2.18994	Sterimol/B3: 2.9024
Sterimol/B4: 6.21435	Sterimol/L: 15.2177

Surface and Volume Properties
Accessible surface: 478.142	Positive charged surface: 153.11	Negative charged surface: 325.032	Volume: 239.375
Hydrophobic surface: 442.391	Hydrophilic surface: 35.751

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.