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MMsINC code: MMs01406259

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₆S

SMILES:

Brc1ccc(S(=O)(=O)NC(C)C)cc1C(OCC(=O)Nc1ccccc1OCC)=O

InChI:

InChI=1/C20H23BrN2O6S/c1-4-28-18-8-6-5-7-17(18)22-19(24)12-29-20(25)15-11-14(9-10-16(15)21)30(26,27)23-13(2)3/h5-11,13,23H,4,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5149 kcal/mol

Physical Properties
Molecular Weight: 499.382 g/mol	logS: -5.72342	SlogP: 3.33	Reactive groups: 0

Topological Properties
Globularity: 0.0703847	Sterimol/B1: 2.27571	Sterimol/B2: 5.55467	Sterimol/B3: 5.89995
Sterimol/B4: 6.65787	Sterimol/L: 19.1383

Surface and Volume Properties
Accessible surface: 755.768	Positive charged surface: 424.574	Negative charged surface: 331.194	Volume: 408
Hydrophobic surface: 539.715	Hydrophilic surface: 216.053

Pharmacophoric Properties
Hydrogen bond donors: 2	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.