MMsINC Database Search


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MMsINC code: MMs00983164

Type: Neutral
Formula: C₂₀H₁₆BrNO₂S

SMILES:

Brc1ccc(N(C(=O)c2sc3-c4c(OCc3c2)cccc4C)C)cc1

InChI:

InChI=1/C20H16BrNO2S/c1-12-4-3-5-16-18(12)19-13(11-24-16)10-17(25-19)20(23)22(2)15-8-6-14(21)7-9-15/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.798 kcal/mol

Physical Properties
Molecular Weight: 414.323 g/mol	logS: -7.18782	SlogP: 5.92142	Reactive groups: 0

Topological Properties
Globularity: 0.00882694	Sterimol/B1: 2.32629	Sterimol/B2: 2.54375	Sterimol/B3: 2.78003
Sterimol/B4: 7.64348	Sterimol/L: 19.441

Surface and Volume Properties
Accessible surface: 596.985	Positive charged surface: 299.906	Negative charged surface: 297.079	Volume: 340.25
Hydrophobic surface: 545.081	Hydrophilic surface: 51.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.