ANALYTICONDISCOVERY-ZINC04222139

MMsINC code: MMs00030589

• Type: Neutral
• Formula: C₂₉H₄₀N₄O₄S
• SMILES: s1c2c(nc1NCc1ccccc1)C(CC(=O)N1CCC(CC1)C(=O)N)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H40N4O4S/c1-28-11-8-23(35)29(2,17-34)22(28)15-21-25(32-27(38-21)31-16-18-6-4-3-5-7-18)20(28)14-24(36)33-12-9-19(10-13-33)26(30)37/h3-7,19-20,22-23,34-35H,8-17H2,1-2H3,(H2,30,37)(H,31,32)/t20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=192.293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.729 g/mol
• logS: -4.44911
• SlogP: 3.55107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818669
• Sterimol/B1: 2.46847
• Sterimol/B2: 4.82283
• Sterimol/B3: 6.12269
• Sterimol/B4: 10.0579
• Sterimol/L: 18.9635

Surface and Volume Properties

• Accessible surface: 819.403
• Positive charged surface: 573.478
• Negative charged surface: 245.925
• Volume: 510.375
• Hydrophobic surface: 567.156
• Hydrophilic surface: 252.247

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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