ANALYTICONDISCOVERY-ZINC03841081

MMsINC code: MMs00027901

• Type: Neutral
• Formula: C₂₉H₄₁N₃O₄S
• SMILES: s1c2c(nc1NC(=O)CC(C)(C)C)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H41N3O4S/c1-27(2,3)15-24(36)31-26-32-25-19(13-23(35)30-16-18-9-7-6-8-10-18)28(4)12-11-22(34)29(5,17-33)21(28)14-20(25)37-26/h6-10,19,21-22,33-34H,11-17H2,1-5H3,(H,30,35)(H,31,32,36)/t19-,21+,22-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=217.227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.73 g/mol
• logS: -6.1281
• SlogP: 4.90617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719036
• Sterimol/B1: 2.66456
• Sterimol/B2: 4.93758
• Sterimol/B3: 6.58692
• Sterimol/B4: 10.5292
• Sterimol/L: 18.4491

Surface and Volume Properties

• Accessible surface: 823.151
• Positive charged surface: 567.83
• Negative charged surface: 255.321
• Volume: 508
• Hydrophobic surface: 586.761
• Hydrophilic surface: 236.39

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