MMsINC Database Search


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MMsINC code: MMs00487322

Type: Neutral
Formula: C₁₁H₉BrN₂O₂S

SMILES:

Brc1ccc(nc1)NS(=O)(=O)c1ccccc1

InChI:

InChI=1/C11H9BrN2O2S/c12-9-6-7-11(13-8-9)14-17(15,16)10-4-2-1-3-5-10/h1-8H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.355 kcal/mol

Physical Properties
Molecular Weight: 313.175 g/mol	logS: -3.19023	SlogP: 2.6449	Reactive groups: 0

Topological Properties
Globularity: 0.144414	Sterimol/B1: 2.54546	Sterimol/B2: 3.49644	Sterimol/B3: 4.90815
Sterimol/B4: 6.18957	Sterimol/L: 12.3139

Surface and Volume Properties
Accessible surface: 452.374	Positive charged surface: 184.25	Negative charged surface: 268.124	Volume: 232.25
Hydrophobic surface: 361.747	Hydrophilic surface: 90.627

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.