MMsINC Database Search


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MMsINC code: MMs03705390

Type: Neutral
Formula: C₁₆H₈Br₃N₃O₂S

SMILES:

Brc1cc(Br)cc(\C=C\2/Sc3n(c4ncc(Br)cc4n3)C/2=O)c1OC

InChI:

InChI=1/C16H8Br3N3O2S/c1-24-13-7(2-8(17)4-10(13)19)3-12-15(23)22-14-11(21-16(22)25-12)5-9(18)6-20-14/h2-6H,1H3/b12-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.59 kcal/mol

Physical Properties
Molecular Weight: 546.037 g/mol	logS: -8.90191	SlogP: 5.5144	Reactive groups: 0

Topological Properties
Globularity: 0.0218105	Sterimol/B1: 2.13349	Sterimol/B2: 2.55137	Sterimol/B3: 3.61799
Sterimol/B4: 8.86949	Sterimol/L: 19.2187

Surface and Volume Properties
Accessible surface: 626.404	Positive charged surface: 228.538	Negative charged surface: 397.866	Volume: 352
Hydrophobic surface: 524.989	Hydrophilic surface: 101.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.