ANALYTICONDISCOVERY-ZINC04222276

MMsINC code: MMs00030706

• Type: Neutral
• Formula: C₂₉H₄₀N₄O₅S
• SMILES: s1c2c(nc1NC(=O)N1CCOCC1)C(CC(=O)N(Cc1ccccc1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H40N4O5S/c1-28-10-9-23(35)29(2,18-34)22(28)16-21-25(30-26(39-21)31-27(37)33-11-13-38-14-12-33)20(28)15-24(36)32(3)17-19-7-5-4-6-8-19/h4-8,20,22-23,34-35H,9-18H2,1-3H3,(H,30,31,37)/t20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=217.02 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.728 g/mol
• logS: -4.29403
• SlogP: 3.73777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0640986
• Sterimol/B1: 2.75049
• Sterimol/B2: 5.08032
• Sterimol/B3: 6.52402
• Sterimol/B4: 6.62257
• Sterimol/L: 18.1278

Surface and Volume Properties

• Accessible surface: 760.697
• Positive charged surface: 557.877
• Negative charged surface: 202.82
• Volume: 517.875
• Hydrophobic surface: 572.244
• Hydrophilic surface: 188.453

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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