NCID-ZINC05850797

MMsINC code: MMs02507822

• Type: Neutral
• Formula: C₂₁H₂₉BrN₄O₈S
• SMILES: Brc1ccc(N(O)C(SCC(NC(=O)CCC(N)C(OCC)=O)C(=O)NCC(OCC)=O)=O)cc1
• InChI: InChI=1/C21H29BrN4O8S/c1-3-33-18(28)11-24-19(29)16(25-17(27)10-9-15(23)20(30)34-4-2)12-35-21(31)26(32)14-7-5-13(22)6-8-14/h5-8,15-16,32H,3-4,9-12,23H2,1-2H3,(H,24,29)(H,25,27)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=124.23 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.453 g/mol
• logS: -5.11954
• SlogP: 1.3326
• Reactive groups: 1

Topological Properties

• Globularity: 0.0697519
• Sterimol/B1: 2.13435
• Sterimol/B2: 4.109
• Sterimol/B3: 5.03688
• Sterimol/B4: 16.7805
• Sterimol/L: 21.7335

Surface and Volume Properties

• Accessible surface: 923.905
• Positive charged surface: 548.321
• Negative charged surface: 375.583
• Volume: 480.375
• Hydrophobic surface: 576.738
• Hydrophilic surface: 347.167

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 2
• Oprea's lead like rule: 0