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MMsINC code: MMs03625582

Type: Neutral
Formula: C₂₀H₁₄BrNOS

SMILES:

Brc1cc(\C=C\c2sc3c(n2)c2c(cc3)cccc2)c(OC)cc1

InChI:

InChI=1/C20H14BrNOS/c1-23-17-9-8-15(21)12-14(17)7-11-19-22-20-16-5-3-2-4-13(16)6-10-18(20)24-19/h2-12H,1H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3199 kcal/mol

Physical Properties
Molecular Weight: 396.308 g/mol	logS: -7.16774	SlogP: 6.391	Reactive groups: 0

Topological Properties
Globularity: 0.00185265	Sterimol/B1: 2.37241	Sterimol/B2: 2.37767	Sterimol/B3: 2.61076
Sterimol/B4: 8.90679	Sterimol/L: 17.5138

Surface and Volume Properties
Accessible surface: 614.363	Positive charged surface: 286.94	Negative charged surface: 316.026	Volume: 336.125
Hydrophobic surface: 584.953	Hydrophilic surface: 29.41

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.