MMsINC Database Search


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MMsINC code: MMs01352857

Type: Neutral
Formula: C₂₁H₁₅Br₂N₃O₂S

SMILES:

Brc1ccc(Br)cc1S(=O)(=O)Nc1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H15Br2N3O2S/c22-16-11-12-18(23)20(13-16)29(27,28)25-21-14-19(15-7-3-1-4-8-15)24-26(21)17-9-5-2-6-10-17/h1-14,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6287 kcal/mol

Physical Properties
Molecular Weight: 533.244 g/mol	logS: -8.08785	SlogP: 5.8651	Reactive groups: 0

Topological Properties
Globularity: 0.123408	Sterimol/B1: 2.97448	Sterimol/B2: 3.667	Sterimol/B3: 4.89396
Sterimol/B4: 9.30709	Sterimol/L: 15.1355

Surface and Volume Properties
Accessible surface: 653.944	Positive charged surface: 242.23	Negative charged surface: 411.714	Volume: 398.625
Hydrophobic surface: 574.049	Hydrophilic surface: 79.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.