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MMsINC code: MMs01551094

Type: Neutral
Formula: C₁₄H₉BrOS

SMILES:

Brc1cc(sc1)\C=C/1\Cc2c(cccc2)C\1=O

InChI:

InChI=1/C14H9BrOS/c15-11-7-12(17-8-11)6-10-5-9-3-1-2-4-13(9)14(10)16/h1-4,6-8H,5H2/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2694 kcal/mol

Physical Properties
Molecular Weight: 305.195 g/mol	logS: -5.05403	SlogP: 4.33297	Reactive groups: 1

Topological Properties
Globularity: 0.00544416	Sterimol/B1: 2.3775	Sterimol/B2: 2.37961	Sterimol/B3: 2.81783
Sterimol/B4: 5.8899	Sterimol/L: 15.7616

Surface and Volume Properties
Accessible surface: 469.437	Positive charged surface: 174.486	Negative charged surface: 294.95	Volume: 242.5
Hydrophobic surface: 426.721	Hydrophilic surface: 42.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.