MMsINC Database Search


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MMsINC code: MMs00862927

Type: Neutral
Formula: C₁₃H₁₂BrFN₂O₂S

SMILES:

Brc1cc(S(=O)(=O)NCCc2ccncc2)c(F)cc1

InChI:

InChI=1/C13H12BrFN2O2S/c14-11-1-2-12(15)13(9-11)20(18,19)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9,17H,5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0247 kcal/mol

Physical Properties
Molecular Weight: 359.219 g/mol	logS: -3.17946	SlogP: 2.50417	Reactive groups: 0

Topological Properties
Globularity: 0.0912706	Sterimol/B1: 2.41809	Sterimol/B2: 3.51182	Sterimol/B3: 3.60523
Sterimol/B4: 6.71336	Sterimol/L: 15.3824

Surface and Volume Properties
Accessible surface: 523.647	Positive charged surface: 251.206	Negative charged surface: 272.44	Volume: 271.125
Hydrophobic surface: 421.425	Hydrophilic surface: 102.222

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.