MMsINC Database Search


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MMsINC code: MMs03532333

Type: Neutral
Formula: C₁₃H₁₃BrN₂O₂S

SMILES:

Brc1cc(S(=O)(=O)NCCc2ccncc2)ccc1

InChI:

InChI=1/C13H13BrN2O2S/c14-12-2-1-3-13(10-12)19(17,18)16-9-6-11-4-7-15-8-5-11/h1-5,7-8,10,16H,6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6952 kcal/mol

Physical Properties
Molecular Weight: 341.229 g/mol	logS: -2.88448	SlogP: 2.36507	Reactive groups: 0

Topological Properties
Globularity: 0.127805	Sterimol/B1: 2.66773	Sterimol/B2: 4.76621	Sterimol/B3: 5.05039
Sterimol/B4: 5.56332	Sterimol/L: 13.3991

Surface and Volume Properties
Accessible surface: 524.48	Positive charged surface: 262.061	Negative charged surface: 262.419	Volume: 269.25
Hydrophobic surface: 425.052	Hydrophilic surface: 99.428

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.