MMsINC Database Search


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MMsINC code: MMs03705386

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)=104.681 kcal/mol

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

Topological Properties
Globularity: 0.0830261	Sterimol/B1: 2.27901	Sterimol/B2: 2.88172	Sterimol/B3: 5.29073
Sterimol/B4: 8.10039	Sterimol/L: 17.5832

Surface and Volume Properties
Accessible surface: 625.997	Positive charged surface: 224.831	Negative charged surface: 401.166	Volume: 353.25
Hydrophobic surface: 545.6	Hydrophilic surface: 80.397

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.