MMsINC Database Search


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MMsINC code: MMs01437319

Type: Neutral
Formula: C₂₀H₁₇BrN₂O₆S

SMILES:

Brc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3occc3)cc2)ccc1

InChI:

InChI=1/C20H17BrN2O6S/c21-15-3-1-4-16(11-15)23-19(24)13-29-20(25)14-6-8-18(9-7-14)30(26,27)22-12-17-5-2-10-28-17/h1-11,22H,12-13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4652 kcal/mol

Physical Properties
Molecular Weight: 493.334 g/mol	logS: -6.21088	SlogP: 3.5825	Reactive groups: 0

Topological Properties
Globularity: 0.0392818	Sterimol/B1: 2.48138	Sterimol/B2: 4.29412	Sterimol/B3: 4.34448
Sterimol/B4: 7.87981	Sterimol/L: 22.7722

Surface and Volume Properties
Accessible surface: 734.423	Positive charged surface: 328.349	Negative charged surface: 406.074	Volume: 389.625
Hydrophobic surface: 551.467	Hydrophilic surface: 182.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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.