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MMsINC code: MMs01282647

Type: Neutral
Formula: C₁₆H₁₃BrN₄O₄S

SMILES:

Brc1cc2c(ncnc2OCC(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C16H13BrN4O4S/c17-10-1-6-14-13(7-10)16(20-9-19-14)25-8-15(22)21-11-2-4-12(5-3-11)26(18,23)24/h1-7,9H,8H2,(H,21,22)(H2,18,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.731 kcal/mol

Physical Properties
Molecular Weight: 437.274 g/mol	logS: -5.80949	SlogP: 2.0572	Reactive groups: 0

Topological Properties
Globularity: 0.0180123	Sterimol/B1: 2.74249	Sterimol/B2: 3.65415	Sterimol/B3: 5.40965
Sterimol/B4: 5.94965	Sterimol/L: 19.1669

Surface and Volume Properties
Accessible surface: 632.487	Positive charged surface: 316.811	Negative charged surface: 310.097	Volume: 329.375
Hydrophobic surface: 382.89	Hydrophilic surface: 249.597

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01282648
ENAMINE-ZINC02661754