NCID-ZINC06003581

MMsINC code: MMs02515002

• Type: Neutral
• Formula: C₃₁H₃₀N₃O₅S₂+
• SMILES: S(=O)(=O)(c1ccc(NC(=O)c2ccccc2SC(=O)CCCC[n+]2ccccc2)cc1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C31H29N3O5S2/c1-23(35)32-24-12-16-26(17-13-24)41(38,39)27-18-14-25(15-19-27)33-31(37)28-9-3-4-10-29(28)40-30(36)11-5-8-22-34-20-6-2-7-21-34/h2-4,6-7,9-10,12-21H,5,8,11,22H2,1H3,(H-,32,33,35,37)/p+1

Potential Energy
Epot(MMFF94)=158.971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.729 g/mol
• logS: -7.62886
• SlogP: 5.7732
• Reactive groups: 0

Topological Properties

• Globularity: 0.109891
• Sterimol/B1: 2.24232
• Sterimol/B2: 4.5846
• Sterimol/B3: 8.65319
• Sterimol/B4: 13.2065
• Sterimol/L: 20.8837

Surface and Volume Properties

• Accessible surface: 934.007
• Positive charged surface: 537.907
• Negative charged surface: 396.1
• Volume: 542
• Hydrophobic surface: 721.626
• Hydrophilic surface: 212.381

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