MMsINC Database Search


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MMsINC code: MMs02634821

Type: Neutral
Formula: C₇H₉BrN₂O₂S

SMILES:

Brc1ccc(nc1)NS(=O)(=O)CC

InChI:

InChI=1/C7H9BrN2O2S/c1-2-13(11,12)10-7-4-3-6(8)5-9-7/h3-5H,2H2,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.16326 kcal/mol

Physical Properties
Molecular Weight: 265.131 g/mol	logS: -1.69358	SlogP: 1.6057	Reactive groups: 0

Topological Properties
Globularity: 0.0739981	Sterimol/B1: 2.76848	Sterimol/B2: 3.49143	Sterimol/B3: 3.99614
Sterimol/B4: 4.73842	Sterimol/L: 12.3892

Surface and Volume Properties
Accessible surface: 404.838	Positive charged surface: 188.163	Negative charged surface: 216.674	Volume: 189.875
Hydrophobic surface: 290.18	Hydrophilic surface: 114.658

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.