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MMsINC code: MMs01282648

Type: Ionized
Formula: C₁₆H₁₂BrN₄O₄S-

SMILES:

Brc1cc2c(ncnc2OCC(=O)Nc2ccc(S(=O)([O-])=[NH])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,(H3,18,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7191 kcal/mol

Physical Properties
Molecular Weight: 436.266 g/mol	logS: -5.83388	SlogP: 2.3814	Reactive groups: 0

Topological Properties
Globularity: 0.00898951	Sterimol/B1: 2.64905	Sterimol/B2: 3.55457	Sterimol/B3: 5.2193
Sterimol/B4: 6.16596	Sterimol/L: 19.1456

Surface and Volume Properties
Accessible surface: 628.78	Positive charged surface: 278.936	Negative charged surface: 345.267	Volume: 331.625
Hydrophobic surface: 403.456	Hydrophilic surface: 225.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs01282647
ENAMINE-ZINC02661754