NCID-ZINC04962374

MMsINC code: MMs02419077

• Type: Neutral
• Formula: C₁₈H₂₃BrN₄O₇S
• SMILES: Brc1ccc(cc1N)C(=O)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C18H23BrN4O7S/c19-10-2-1-9(5-12(10)21)14(24)8-31-7-13(17(28)22-6-16(26)27)23-15(25)4-3-11(20)18(29)30/h1-2,5,11,13H,3-4,6-8,20-21H2,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=111.254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.373 g/mol
• logS: -3.60481
• SlogP: -0.1751
• Reactive groups: 0

Topological Properties

• Globularity: 0.0363733
• Sterimol/B1: 3.17357
• Sterimol/B2: 3.89107
• Sterimol/B3: 6.51275
• Sterimol/B4: 9.35276
• Sterimol/L: 21.2292

Surface and Volume Properties

• Accessible surface: 782.707
• Positive charged surface: 438.629
• Negative charged surface: 344.077
• Volume: 414.375
• Hydrophobic surface: 355.642
• Hydrophilic surface: 427.065

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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