MMsINC Database Search


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MMsINC code: MMs03903901

Type: Neutral
Formula: C₁₇H₁₂BrN₃O₃S

SMILES:

Brc1cc2nc3S\C(=C\c4cc(OC)ccc4OC)\C(=O)n3c2nc1

InChI:

InChI=1/C17H12BrN3O3S/c1-23-11-3-4-13(24-2)9(5-11)6-14-16(22)21-15-12(20-17(21)25-14)7-10(18)8-19-15/h3-8H,1-2H3/b14-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.842 kcal/mol

Physical Properties
Molecular Weight: 418.271 g/mol	logS: -6.77151	SlogP: 3.998	Reactive groups: 0

Topological Properties
Globularity: 0.0592982	Sterimol/B1: 2.45173	Sterimol/B2: 3.19056	Sterimol/B3: 4.13699
Sterimol/B4: 8.9696	Sterimol/L: 16.7471

Surface and Volume Properties
Accessible surface: 601.895	Positive charged surface: 340.623	Negative charged surface: 261.272	Volume: 324.5
Hydrophobic surface: 511.939	Hydrophilic surface: 89.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.