MMsINC Database Search


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MMsINC code: MMs01612488

Type: Neutral
Formula: C₁₂H₁₁BrFNO₂S₂

SMILES:

Brc1cc(F)c(cc1)CN(S(=O)(=O)c1sccc1)C

InChI:

InChI=1/C12H11BrFNO2S2/c1-15(19(16,17)12-3-2-6-18-12)8-9-4-5-10(13)7-11(9)14/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5337 kcal/mol

Physical Properties
Molecular Weight: 364.259 g/mol	logS: -4.41672	SlogP: 3.7368	Reactive groups: 0

Topological Properties
Globularity: 0.0701944	Sterimol/B1: 1.969	Sterimol/B2: 3.49441	Sterimol/B3: 4.05615
Sterimol/B4: 6.39929	Sterimol/L: 16.1585

Surface and Volume Properties
Accessible surface: 498.529	Positive charged surface: 197.992	Negative charged surface: 300.537	Volume: 269
Hydrophobic surface: 443.731	Hydrophilic surface: 54.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.