MMsINC Database Search


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MMsINC code: MMs01020622

Type: Neutral
Formula: C₁₂H₁₂BrN₃O₂S₂

SMILES:

Brc1cc(S(=O)(=O)Nc2cc(SC)ccc2)c(nc1)N

InChI:

InChI=1/C12H12BrN3O2S2/c1-19-10-4-2-3-9(6-10)16-20(17,18)11-5-8(13)7-15-12(11)14/h2-7,16H,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3782 kcal/mol

Physical Properties
Molecular Weight: 374.283 g/mol	logS: -3.93251	SlogP: 2.949	Reactive groups: 0

Topological Properties
Globularity: 0.256431	Sterimol/B1: 3.25888	Sterimol/B2: 4.86427	Sterimol/B3: 5.31654
Sterimol/B4: 5.35895	Sterimol/L: 12.2874

Surface and Volume Properties
Accessible surface: 522.016	Positive charged surface: 234.444	Negative charged surface: 287.573	Volume: 278.875
Hydrophobic surface: 340.095	Hydrophilic surface: 181.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.