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MMsINC code: MMs01463714

Type: Ionized
Formula: C₁₈H₁₄BrN₂O₆S-

SMILES:

Brc1cc2c(oc(C(OCC(=O)Nc3ccc(S(=O)([O-])=[NH])cc3)=O)c2C)cc1

InChI:

InChI=1/C18H15BrN2O6S/c1-10-14-8-11(19)2-7-15(14)27-17(10)18(23)26-9-16(22)21-12-3-5-13(6-4-12)28(20,24)25/h2-8H,9H2,1H3,(H3,20,21,22,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0124 kcal/mol

Physical Properties
Molecular Weight: 466.288 g/mol	logS: -6.86315	SlogP: 3.27082	Reactive groups: 0

Topological Properties
Globularity: 0.00811575	Sterimol/B1: 2.02624	Sterimol/B2: 2.83323	Sterimol/B3: 3.37949
Sterimol/B4: 7.8169	Sterimol/L: 21.9449

Surface and Volume Properties
Accessible surface: 678.434	Positive charged surface: 289.605	Negative charged surface: 383.174	Volume: 358
Hydrophobic surface: 480.135	Hydrophilic surface: 198.299

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

search links for this molecule:

Parent related molecule:

MMs01463713
ENAMINE-ZINC03476341