MMsINC Database Search


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MMsINC code: MMs02778197

Type: Neutral
Formula: C₁₄H₁₅BrN₂O₂S

SMILES:

Brc1cc(C)c(cc1S(=O)(=O)NCc1ncccc1)C

InChI:

InChI=1/C14H15BrN2O2S/c1-10-7-13(15)14(8-11(10)2)20(18,19)17-9-12-5-3-4-6-16-12/h3-8,17H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8941 kcal/mol

Physical Properties
Molecular Weight: 355.256 g/mol	logS: -3.92377	SlogP: 3.20584	Reactive groups: 0

Topological Properties
Globularity: 0.105236	Sterimol/B1: 2.48483	Sterimol/B2: 3.44546	Sterimol/B3: 5.23565
Sterimol/B4: 6.36079	Sterimol/L: 15.2827

Surface and Volume Properties
Accessible surface: 529.455	Positive charged surface: 273.973	Negative charged surface: 255.482	Volume: 283
Hydrophobic surface: 443.426	Hydrophilic surface: 86.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.