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MMsINC code: MMs00801719

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₄S

SMILES:

Brc1ccc(OCC(=O)NC(=S)Nc2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C16H13BrN2O4S/c17-11-3-7-13(8-4-11)23-9-14(20)19-16(24)18-12-5-1-10(2-6-12)15(21)22/h1-8H,9H2,(H,21,22)(H2,18,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.711 kcal/mol

Physical Properties
Molecular Weight: 409.26 g/mol	logS: -5.95497	SlogP: 3.0393	Reactive groups: 0

Topological Properties
Globularity: 0.0109261	Sterimol/B1: 2.1383	Sterimol/B2: 2.87935	Sterimol/B3: 3.55664
Sterimol/B4: 4.90668	Sterimol/L: 22.1607

Surface and Volume Properties
Accessible surface: 615.396	Positive charged surface: 293.49	Negative charged surface: 321.907	Volume: 318.75
Hydrophobic surface: 394.672	Hydrophilic surface: 220.724

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00801720
CHEMBRIDGE-ZINC04845344