MMsINC Database Search


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MMsINC code: MMs02804561

Type: Neutral
Formula: C₁₃H₁₂Br₂N₂O₂S

SMILES:

Brc1ccc(Br)cc1S(=O)(=O)NCCc1ccncc1

InChI:

InChI=1/C13H12Br2N2O2S/c14-11-1-2-12(15)13(9-11)20(18,19)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9,17H,5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9781 kcal/mol

Physical Properties
Molecular Weight: 420.125 g/mol	logS: -3.97487	SlogP: 3.12757	Reactive groups: 0

Topological Properties
Globularity: 0.167629	Sterimol/B1: 3.14477	Sterimol/B2: 4.31871	Sterimol/B3: 4.83622
Sterimol/B4: 6.66896	Sterimol/L: 12.9769

Surface and Volume Properties
Accessible surface: 541.32	Positive charged surface: 238.558	Negative charged surface: 302.763	Volume: 296.125
Hydrophobic surface: 454.132	Hydrophilic surface: 87.188

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.