MMsINC Database Search


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MMsINC code: MMs00055288

Type: Neutral
Formula: C₁₆H₁₂BrF₃N₂O₃S

SMILES:

BrCCC(=O)Nc1ccccc1Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F

InChI:

InChI=1/C16H12BrF3N2O3S/c17-8-7-15(23)21-11-3-1-2-4-13(11)26-14-6-5-10(16(18,19)20)9-12(14)22(24)25/h1-6,9H,7-8H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.632 kcal/mol

Physical Properties
Molecular Weight: 449.247 g/mol	logS: -7.25446	SlogP: 5.7998	Reactive groups: 1

Topological Properties
Globularity: 0.263728	Sterimol/B1: 3.46045	Sterimol/B2: 3.51952	Sterimol/B3: 6.08686
Sterimol/B4: 10.1209	Sterimol/L: 12.5378

Surface and Volume Properties
Accessible surface: 599.054	Positive charged surface: 207.205	Negative charged surface: 391.848	Volume: 325.125
Hydrophobic surface: 285.028	Hydrophilic surface: 314.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.