MMsINC Database Search


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MMsINC code: MMs02689749

Type: Neutral
Formula: C₁₀H₉BrN₂S

SMILES:

Brc1c(-c2ncncc2)c(sc1C)C

InChI:

InChI=1/C10H9BrN2S/c1-6-9(10(11)7(2)14-6)8-3-4-12-5-13-8/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9339 kcal/mol

Physical Properties
Molecular Weight: 269.166 g/mol	logS: -4.05384	SlogP: 3.58444	Reactive groups: 0

Topological Properties
Globularity: 0.0773906	Sterimol/B1: 2.26698	Sterimol/B2: 2.35495	Sterimol/B3: 3.30614
Sterimol/B4: 7.23956	Sterimol/L: 11.723

Surface and Volume Properties
Accessible surface: 405.378	Positive charged surface: 209.491	Negative charged surface: 195.887	Volume: 210.625
Hydrophobic surface: 353.469	Hydrophilic surface: 51.909

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.