ACROSORGANICS-ZINC04271980

MMsINC code: MMs00017738

• Type: Neutral
• Formula: C₂₇H₃₃N₂O₇S₂-
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)c(O)cc1C(c1ccc(N(CC)CC)cc1)=C1C=C[C-](N(CC)CC)C=C1
• InChI: InChI=1/C27H33N2O7S2/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33/h9-18,30H,5-8H2,1-4H3,(H,31,32,33)(H,34,35,36)/q-1

Potential Energy
Epot(MMFF94)=143.309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.7 g/mol
• logS: -5.66569
• SlogP: 3.21938
• Reactive groups: 0

Topological Properties

• Globularity: 0.154448
• Sterimol/B1: 4.51029
• Sterimol/B2: 5.85547
• Sterimol/B3: 6.07331
• Sterimol/B4: 10.3403
• Sterimol/L: 17.2308

Surface and Volume Properties

• Accessible surface: 823.315
• Positive charged surface: 503.291
• Negative charged surface: 318.437
• Volume: 504.25
• Hydrophobic surface: 463.407
• Hydrophilic surface: 359.908

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 1
• Basic groups: 0
• 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