ANALYTICONDISCOVERY-ZINC04237047

MMsINC code: MMs00032886

• Type: Neutral
• Formula: C₃₀H₄₃N₃O₄S
• SMILES: s1c2c(nc1NC(=O)CCCCC)C(CC(=O)NC(C)c1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C30H43N3O4S/c1-5-6-8-13-25(36)32-28-33-27-21(16-26(37)31-19(2)20-11-9-7-10-12-20)29(3)15-14-24(35)30(4,18-34)23(29)17-22(27)38-28/h7,9-12,19,21,23-24,34-35H,5-6,8,13-18H2,1-4H3,(H,31,37)(H,32,33,36)/t19-,21-,23+,24-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=194.505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.757 g/mol
• logS: -6.45531
• SlogP: 5.44037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0636409
• Sterimol/B1: 2.54556
• Sterimol/B2: 3.9259
• Sterimol/B3: 4.53571
• Sterimol/B4: 12.729
• Sterimol/L: 20.9212

Surface and Volume Properties

• Accessible surface: 872.902
• Positive charged surface: 609.139
• Negative charged surface: 263.763
• Volume: 527.875
• Hydrophobic surface: 644.927
• Hydrophilic surface: 227.975

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0