MMsINC Database Search


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MMsINC code: MMs03629572

Type: Neutral
Formula: C₁₀H₁₀Br₂N₂S

SMILES:

Brc1cc(Br)ccc1NC(=S)NCC=C

InChI:

InChI=1/C10H10Br2N2S/c1-2-5-13-10(15)14-9-4-3-7(11)6-8(9)12/h2-4,6H,1,5H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8845 kcal/mol

Physical Properties
Molecular Weight: 350.078 g/mol	logS: -5.32184	SlogP: 3.684	Reactive groups: 0

Topological Properties
Globularity: 0.0265911	Sterimol/B1: 2.23687	Sterimol/B2: 3.56933	Sterimol/B3: 3.59847
Sterimol/B4: 5.60005	Sterimol/L: 16.0024

Surface and Volume Properties
Accessible surface: 489.871	Positive charged surface: 178.569	Negative charged surface: 311.302	Volume: 248.5
Hydrophobic surface: 350.61	Hydrophilic surface: 139.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.