NCID-ZINC05582491

MMsINC code: MMs02478180

• Type: Neutral
• Formula: C₂₉H₄₁N₃O₉S
• SMILES: S(=O)(=O)(N(CC(C)C)CC(O)C(NC(OC1CCOC1)=O)Cc1ccc(OCC(OCC)=O)cc1)c1ccc(N)cc1
• InChI: InChI=1/C29H41N3O9S/c1-4-39-28(34)19-40-23-9-5-21(6-10-23)15-26(31-29(35)41-24-13-14-38-18-24)27(33)17-32(16-20(2)3)42(36,37)25-11-7-22(30)8-12-25/h5-12,20,24,26-27,33H,4,13-19,30H2,1-3H3,(H,31,35)/t24-,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=121.427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 607.725 g/mol
• logS: -4.9053
• SlogP: 2.34467
• Reactive groups: 1

Topological Properties

• Globularity: 0.0542626
• Sterimol/B1: 3.56971
• Sterimol/B2: 5.05758
• Sterimol/B3: 7.10433
• Sterimol/B4: 10.6925
• Sterimol/L: 22.4715

Surface and Volume Properties

• Accessible surface: 922.898
• Positive charged surface: 625.009
• Negative charged surface: 297.889
• Volume: 562.25
• Hydrophobic surface: 657.24
• Hydrophilic surface: 265.658

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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