MMsINC Database Search


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MMsINC code: MMs01437364

Type: Neutral
Formula: C₂₀H₁₇BrN₂O₆S

SMILES:

Brc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

InChI=1/C20H17BrN2O6S/c21-17-5-1-2-6-18(17)23-19(24)13-29-20(25)14-7-9-16(10-8-14)30(26,27)22-12-15-4-3-11-28-15/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)=69.813 kcal/mol

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

Topological Properties
Globularity: 0.039965	Sterimol/B1: 2.44873	Sterimol/B2: 4.1478	Sterimol/B3: 4.57955
Sterimol/B4: 7.89381	Sterimol/L: 21.3549

Surface and Volume Properties
Accessible surface: 727.099	Positive charged surface: 326.085	Negative charged surface: 401.014	Volume: 386
Hydrophobic surface: 553.228	Hydrophilic surface: 173.871

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.