MMsINC Database Search


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MMsINC code: MMs00107853

Type: Neutral
Formula: C₁₁H₉BrN₂O₂S

SMILES:

Brc1ccc(S(=O)(=O)Nc2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2281 kcal/mol

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

Topological Properties
Globularity: 0.148699	Sterimol/B1: 2.5604	Sterimol/B2: 4.29227	Sterimol/B3: 5.13515
Sterimol/B4: 5.22587	Sterimol/L: 12.652

Surface and Volume Properties
Accessible surface: 454.643	Positive charged surface: 189.499	Negative charged surface: 265.144	Volume: 233.625
Hydrophobic surface: 364.725	Hydrophilic surface: 89.918

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.