PUBCHEM-ZINC04749223

MMsINC code: MMs03165786

• Type: Neutral
• Formula: C₁₄H₁₉BrN₂O₅S
• SMILES: Brc1ccc(S(=O)(=O)NCC(=O)NC(C(CC)C)C(O)=O)cc1
• InChI: InChI=1/C14H19BrN2O5S/c1-3-9(2)13(14(19)20)17-12(18)8-16-23(21,22)11-6-4-10(15)5-7-11/h4-7,9,13,16H,3,8H2,1-2H3,(H,17,18)(H,19,20)/t9-,13+/m0/s1

Potential Energy
Epot(MMFF94)=39.3268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.285 g/mol
• logS: -3.72763
• SlogP: 1.3429
• Reactive groups: 0

Topological Properties

• Globularity: 0.126253
• Sterimol/B1: 2.27293
• Sterimol/B2: 4.13973
• Sterimol/B3: 5.89682
• Sterimol/B4: 7.11311
• Sterimol/L: 16.4365

Surface and Volume Properties

• Accessible surface: 606.554
• Positive charged surface: 288.323
• Negative charged surface: 318.232
• Volume: 320.375
• Hydrophobic surface: 369.981
• Hydrophilic surface: 236.573

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1