MMsINC Database Search


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MMsINC code: MMs01486778

Type: Neutral
Formula: C₂₁H₁₈BrNO₅S

SMILES:

Brc1cc2c(cc(OC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3)cc2)cc1

InChI:

InChI=1/C21H18BrNO5S/c22-18-6-4-16-13-19(7-5-15(16)12-18)28-21(24)17-2-1-3-20(14-17)29(25,26)23-8-10-27-11-9-23/h1-7,12-14H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.386 kcal/mol

Physical Properties
Molecular Weight: 476.347 g/mol	logS: -6.67225	SlogP: 3.8424	Reactive groups: 0

Topological Properties
Globularity: 0.0624382	Sterimol/B1: 2.29323	Sterimol/B2: 2.95348	Sterimol/B3: 5.31006
Sterimol/B4: 8.39125	Sterimol/L: 20.3158

Surface and Volume Properties
Accessible surface: 682.877	Positive charged surface: 348.553	Negative charged surface: 323.921	Volume: 381.375
Hydrophobic surface: 585.582	Hydrophilic surface: 97.295

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: 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.