FDA-ZINC08101127

MMsINC code: MMs01727655

• Type: Neutral
• Formula: C₄₃H₄₉N₂O₆S₂+
• SMILES: S(O)(=O)(=O)CCCCN\1c2c(c3c(cc2)cccc3)C(C)(C)/C/1=C\C=C/C=C\C=C/C1=[N+](c2c(c3c(cc2)cccc3)C1(C)C)CCCCS(O)(=O)=O
• InChI: InChI=1/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1

Potential Energy
Epot(MMFF94)=363.06 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 754.005 g/mol
• logS: -12.2398
• SlogP: 7.9241
• Reactive groups: 0

Topological Properties

• Globularity: 0.0633457
• Sterimol/B1: 4.83051
• Sterimol/B2: 5.43917
• Sterimol/B3: 7.40612
• Sterimol/B4: 8.06758
• Sterimol/L: 25.6446

Surface and Volume Properties

• Accessible surface: 1135.95
• Positive charged surface: 608.195
• Negative charged surface: 508.332
• Volume: 709.5
• Hydrophobic surface: 816.33
• Hydrophilic surface: 319.62

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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