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MMsINC code: MMs00675005

Type: Neutral
Formula: C₁₄H₁₂BrNO₃S₂

SMILES:

Brc1cc(cc(OC)c1O)\C=C/1\SC(=S)N(CC=C)C\1=O

InChI:

InChI=1/C14H12BrNO3S2/c1-3-4-16-13(18)11(21-14(16)20)7-8-5-9(15)12(17)10(6-8)19-2/h3,5-7,17H,1,4H2,2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8507 kcal/mol

Physical Properties
Molecular Weight: 386.29 g/mol	logS: -5.513	SlogP: 3.5505	Reactive groups: 0

Topological Properties
Globularity: 0.0499333	Sterimol/B1: 2.55415	Sterimol/B2: 3.95984	Sterimol/B3: 4.12577
Sterimol/B4: 6.88818	Sterimol/L: 15.3368

Surface and Volume Properties
Accessible surface: 547.333	Positive charged surface: 261.66	Negative charged surface: 285.673	Volume: 300.125
Hydrophobic surface: 320.454	Hydrophilic surface: 226.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.