NCID-ZINC05579411

MMsINC code: MMs02477597

• Type: Neutral
• Formula: C₂₆H₂₅N₄O₄S₃+
• SMILES: s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)CCCC[n+]2ccccc2)cc1
• InChI: InChI=1/C26H24N4O4S3/c31-24(10-4-7-18-30-16-5-1-6-17-30)36-23-9-3-2-8-22(23)25(32)28-20-11-13-21(14-12-20)37(33,34)29-26-27-15-19-35-26/h1-3,5-6,8-9,11-17,19H,4,7,10,18H2,(H-,27,28,29,32)/p+1

Potential Energy
Epot(MMFF94)=110.26 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.708 g/mol
• logS: -6.58807
• SlogP: 5.2393
• Reactive groups: 0

Topological Properties

• Globularity: 0.0876172
• Sterimol/B1: 2.73403
• Sterimol/B2: 4.92334
• Sterimol/B3: 4.9321
• Sterimol/B4: 12.935
• Sterimol/L: 20.3429

Surface and Volume Properties

• Accessible surface: 854.815
• Positive charged surface: 501.429
• Negative charged surface: 353.387
• Volume: 487.5
• Hydrophobic surface: 640.298
• Hydrophilic surface: 214.517

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0