MMsINC Database Search


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MMsINC code: MMs00057653

Type: Neutral
Formula: C₁₀H₇BrOS

SMILES:

BrCC(=O)c1sc2c(c1)cccc2

InChI:

InChI=1/C10H7BrOS/c11-6-8(12)10-5-7-3-1-2-4-9(7)13-10/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7699 kcal/mol

Physical Properties
Molecular Weight: 255.135 g/mol	logS: -4.43667	SlogP: 3.4789	Reactive groups: 1

Topological Properties
Globularity: 0.00924033	Sterimol/B1: 2.3736	Sterimol/B2: 2.37551	Sterimol/B3: 3.24688
Sterimol/B4: 4.65813	Sterimol/L: 13.5164

Surface and Volume Properties
Accessible surface: 405.954	Positive charged surface: 148.801	Negative charged surface: 251.617	Volume: 196.5
Hydrophobic surface: 279.004	Hydrophilic surface: 126.95

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.