MMsINC Database Search


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MMsINC code: MMs01424174

Type: Neutral
Formula: C₁₉H₁₉BrFNO₄S

SMILES:

Brc1cc(F)c(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1

InChI:

InChI=1/C19H19BrFNO4S/c20-15-6-7-18(17(21)10-15)26-12-19(23)22(11-14-4-2-1-3-5-14)16-8-9-27(24,25)13-16/h1-7,10,16H,8-9,11-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.342 kcal/mol

Physical Properties
Molecular Weight: 456.332 g/mol	logS: -5.11689	SlogP: 3.4493	Reactive groups: 0

Topological Properties
Globularity: 0.0844598	Sterimol/B1: 2.27694	Sterimol/B2: 3.14378	Sterimol/B3: 5.1066
Sterimol/B4: 8.85164	Sterimol/L: 16.9779

Surface and Volume Properties
Accessible surface: 636.644	Positive charged surface: 272.97	Negative charged surface: 363.674	Volume: 360.5
Hydrophobic surface: 521.533	Hydrophilic surface: 115.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.