ANALYTICONDISCOVERY-ZINC04222510

MMsINC code: MMs00030961

• Type: Neutral
• Formula: C₂₉H₄₂N₄O₄S
• SMILES: s1c2c(nc1NCc1ccccc1)C(CC(=O)NCCN1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H42N4O4S/c1-28-9-8-24(35)29(2,19-34)23(28)17-22-26(32-27(38-22)31-18-20-6-4-3-5-7-20)21(28)16-25(36)30-10-11-33-12-14-37-15-13-33/h3-7,21,23-24,34-35H,8-19H2,1-2H3,(H,30,36)(H,31,32)/t21-,23+,24-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=222.132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.745 g/mol
• logS: -4.15705
• SlogP: 3.27557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0526011
• Sterimol/B1: 2.26824
• Sterimol/B2: 5.04937
• Sterimol/B3: 6.08132
• Sterimol/B4: 8.36199
• Sterimol/L: 18.8363

Surface and Volume Properties

• Accessible surface: 850.832
• Positive charged surface: 634.49
• Negative charged surface: 216.342
• Volume: 518.375
• Hydrophobic surface: 664.372
• Hydrophilic surface: 186.46

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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