MMsINC Database Search


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MMsINC code: MMs01426399

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₆S

SMILES:

Brc1ccc(OC)cc1C(OCC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)=O

InChI:

InChI=1/C20H23BrN2O6S/c1-4-23(5-2)30(26,27)16-9-6-14(7-10-16)22-19(24)13-29-20(25)17-12-15(28-3)8-11-18(17)21/h6-12H,4-5,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6572 kcal/mol

Physical Properties
Molecular Weight: 499.382 g/mol	logS: -5.47179	SlogP: 3.2837	Reactive groups: 0

Topological Properties
Globularity: 0.0261594	Sterimol/B1: 2.77904	Sterimol/B2: 3.82773	Sterimol/B3: 4.97285
Sterimol/B4: 7.36105	Sterimol/L: 20.2914

Surface and Volume Properties
Accessible surface: 733.536	Positive charged surface: 429.877	Negative charged surface: 303.659	Volume: 409.25
Hydrophobic surface: 557.454	Hydrophilic surface: 176.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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.