MMsINC Database Search


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MMsINC code: MMs01226147

Type: Neutral
Formula: C₁₃H₇BrOS

SMILES:

BrC=1c2sccc2C(=O)c2c(C=1)cccc2

InChI:

InChI=1/C13H7BrOS/c14-11-7-8-3-1-2-4-9(8)12(15)10-5-6-16-13(10)11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5694 kcal/mol

Physical Properties
Molecular Weight: 291.168 g/mol	logS: -5.02522	SlogP: 4.1855	Reactive groups: 0

Topological Properties
Globularity: 1.10909e-07	Sterimol/B1: 2.18369	Sterimol/B2: 2.18631	Sterimol/B3: 4.26654
Sterimol/B4: 5.75182	Sterimol/L: 12.6431

Surface and Volume Properties
Accessible surface: 420.081	Positive charged surface: 149.108	Negative charged surface: 270.973	Volume: 222.125
Hydrophobic surface: 386.953	Hydrophilic surface: 33.128

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.