MMsINC Database Search


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MMsINC code: MMs02340006

Type: Neutral
Formula: C₁₀H₁₄Br₂N₂O₂S

SMILES:

BrCCN(CCBr)c1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C10H14Br2N2O2S/c11-5-7-14(8-6-12)9-1-3-10(4-2-9)17(13,15)16/h1-4H,5-8H2,(H2,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4504 kcal/mol

Physical Properties
Molecular Weight: 386.108 g/mol	logS: -3.72596	SlogP: 1.9302	Reactive groups: 1

Topological Properties
Globularity: 0.0908774	Sterimol/B1: 2.7907	Sterimol/B2: 3.58284	Sterimol/B3: 4.55281
Sterimol/B4: 7.17972	Sterimol/L: 13.0213

Surface and Volume Properties
Accessible surface: 514.196	Positive charged surface: 203.828	Negative charged surface: 310.369	Volume: 268.75
Hydrophobic surface: 188.494	Hydrophilic surface: 325.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02340007
NCID-ZINC01713565