NCID-ZINC05845863

MMsINC code: MMs02506644

• Type: Neutral
• Formula: C₁₇H₂₁BrN₄O₈S
• SMILES: Brc1ccc(N(O)C(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)cc1
• InChI: InChI=1/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=104.859 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.345 g/mol
• logS: -3.64046
• SlogP: 0.3756
• Reactive groups: 0

Topological Properties

• Globularity: 0.0292772
• Sterimol/B1: 2.18179
• Sterimol/B2: 3.79773
• Sterimol/B3: 4.67635
• Sterimol/B4: 10.2074
• Sterimol/L: 22.0059

Surface and Volume Properties

• Accessible surface: 779.203
• Positive charged surface: 413.165
• Negative charged surface: 366.038
• Volume: 403.875
• Hydrophobic surface: 372.849
• Hydrophilic surface: 406.354

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0