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MMsINC code: MMs01020613

Type: Neutral
Formula: C₁₁H₁₁BrN₄O₄S₂

SMILES:

Brc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N)cc2)c(nc1)N

InChI:

InChI=1/C11H11BrN4O4S2/c12-7-5-10(11(13)15-6-7)22(19,20)16-8-1-3-9(4-2-8)21(14,17)18/h1-6,16H,(H2,13,15)(H2,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.20621 kcal/mol

Physical Properties
Molecular Weight: 407.269 g/mol	logS: -3.13772	SlogP: 0.8745	Reactive groups: 0

Topological Properties
Globularity: 0.182319	Sterimol/B1: 2.83109	Sterimol/B2: 2.91677	Sterimol/B3: 5.34022
Sterimol/B4: 7.67554	Sterimol/L: 13.2037

Surface and Volume Properties
Accessible surface: 534.254	Positive charged surface: 239.656	Negative charged surface: 294.598	Volume: 283.375
Hydrophobic surface: 263.506	Hydrophilic surface: 270.748

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01020614
CHEMDIV-ZINC06778067