MMsINC Database Search


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MMsINC code: MMs00162351

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₂S

SMILES:

Brc1c2c(cccc2)c(S(=O)(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C16H13BrN2O2S/c17-15-7-8-16(14-6-2-1-5-13(14)15)22(20,21)19-11-12-4-3-9-18-10-12/h1-10,19H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9392 kcal/mol

Physical Properties
Molecular Weight: 377.262 g/mol	logS: -4.70089	SlogP: 3.7422	Reactive groups: 0

Topological Properties
Globularity: 0.124991	Sterimol/B1: 2.69447	Sterimol/B2: 3.62668	Sterimol/B3: 5.57157
Sterimol/B4: 7.09117	Sterimol/L: 15.3192

Surface and Volume Properties
Accessible surface: 547.008	Positive charged surface: 257.42	Negative charged surface: 280.338	Volume: 299.5
Hydrophobic surface: 454.248	Hydrophilic surface: 92.76

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.