ANALYTICONDISCOVERY-ZINC04222509

MMsINC code: MMs00030960

• Type: Neutral
• Formula: C₂₉H₄₀N₄O₄S
• SMILES: s1c2c(nc1NCc1ccccc1)C(CC(=O)N1CCN(CC1)C(=O)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H40N4O4S/c1-19(35)32-11-13-33(14-12-32)25(37)15-21-26-22(38-27(31-26)30-17-20-7-5-4-6-8-20)16-23-28(21,2)10-9-24(36)29(23,3)18-34/h4-8,21,23-24,34,36H,9-18H2,1-3H3,(H,30,31)/t21-,23+,24-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=213.379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.729 g/mol
• logS: -4.08447
• SlogP: 3.51787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0866875
• Sterimol/B1: 2.23615
• Sterimol/B2: 2.90816
• Sterimol/B3: 5.28645
• Sterimol/B4: 12.6262
• Sterimol/L: 18.7328

Surface and Volume Properties

• Accessible surface: 811.871
• Positive charged surface: 569.26
• Negative charged surface: 242.611
• Volume: 513.5
• Hydrophobic surface: 621.837
• Hydrophilic surface: 190.034

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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