NCID-ZINC04962308

MMsINC code: MMs02418980

• Type: Neutral
• Formula: C₁₇H₂₂BrN₃O₆S
• SMILES: Brc1ccc(cc1)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=77.4571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.348 g/mol
• logS: -3.55258
• SlogP: 0.8264
• Reactive groups: 0

Topological Properties

• Globularity: 0.0612604
• Sterimol/B1: 2.41459
• Sterimol/B2: 4.78956
• Sterimol/B3: 4.9331
• Sterimol/B4: 11.8761
• Sterimol/L: 18.2395

Surface and Volume Properties

• Accessible surface: 745.234
• Positive charged surface: 410.545
• Negative charged surface: 334.689
• Volume: 383.75
• Hydrophobic surface: 396.392
• Hydrophilic surface: 348.842

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0