NCID-ZINC06040656

MMsINC code: MMs02518993

• Type: Neutral
• Formula: C₂₆H₂₉N₄O₅S₂+
• SMILES: S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N)cc1
• InChI: InChI=1/C26H28N4O5S2/c27-24(31)15-16-28-37(34,35)21-13-11-20(12-14-21)29-26(33)22-8-2-3-9-23(22)36-25(32)10-4-7-19-30-17-5-1-6-18-30/h1-3,5-6,8-9,11-14,17-18,28H,4,7,10,15-16,19H2,(H2-,27,29,31,33)/p+1

Potential Energy
Epot(MMFF94)=89.0039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.673 g/mol
• logS: -5.45332
• SlogP: 3.1357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0675985
• Sterimol/B1: 2.42168
• Sterimol/B2: 3.95727
• Sterimol/B3: 5.07349
• Sterimol/B4: 14.332
• Sterimol/L: 21.5483

Surface and Volume Properties

• Accessible surface: 884.452
• Positive charged surface: 540.485
• Negative charged surface: 343.967
• Volume: 489.125
• Hydrophobic surface: 591.127
• Hydrophilic surface: 293.325

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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