PUBCHEM-ZINC00922651

MMsINC code: MMs02743108

• Type: Neutral
• Formula: C₂₈H₃₉N₃O₆S₂
• SMILES: S(=O)(=O)(N1CCCCC1CC)c1ccc(S(=O)(=O)N(CC2OCCC2)CC(=O)Nc2c(cccc2C)C)cc1
• InChI: InChI=1/C28H39N3O6S2/c1-4-23-11-5-6-17-31(23)39(35,36)26-15-13-25(14-16-26)38(33,34)30(19-24-12-8-18-37-24)20-27(32)29-28-21(2)9-7-10-22(28)3/h7,9-10,13-16,23-24H,4-6,8,11-12,17-20H2,1-3H3,(H,29,32)/t23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=148.646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.767 g/mol
• logS: -5.50752
• SlogP: 4.06504
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703512
• Sterimol/B1: 2.60769
• Sterimol/B2: 3.30011
• Sterimol/B3: 6.21128
• Sterimol/B4: 11.0223
• Sterimol/L: 19.3037

Surface and Volume Properties

• Accessible surface: 829.245
• Positive charged surface: 549.46
• Negative charged surface: 279.785
• Volume: 527.125
• Hydrophobic surface: 684.639
• Hydrophilic surface: 144.606

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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