MMsINC Database Search


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MMsINC code: MMs00849530

Type: Neutral
Formula: C₁₃H₁₃BrN₂O₂S

SMILES:

Brc1ccc(S(=O)(=O)NCCc2ccncc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3362 kcal/mol

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

Topological Properties
Globularity: 0.12061	Sterimol/B1: 2.8338	Sterimol/B2: 4.37272	Sterimol/B3: 4.43913
Sterimol/B4: 5.99366	Sterimol/L: 14.1564

Surface and Volume Properties
Accessible surface: 522.102	Positive charged surface: 262.24	Negative charged surface: 259.862	Volume: 268.25
Hydrophobic surface: 422.62	Hydrophilic surface: 99.482

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.