ANALYTICONDISCOVERY-ZINC04222337

MMsINC code: MMs00030768

• Type: Neutral
• Formula: C₃₀H₄₃N₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(cc1)C(C)(C)C)C(CC(=O)NC(C)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C30H43N3O4S/c1-17(2)31-24(36)14-20-25-21(15-22-29(20,6)13-12-23(35)30(22,7)16-34)38-27(32-25)33-26(37)18-8-10-19(11-9-18)28(3,4)5/h8-11,17,20,22-23,34-35H,12-16H2,1-7H3,(H,31,36)(H,32,33,37)/t20-,22+,23-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=225.145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.757 g/mol
• logS: -7.04731
• SlogP: 5.02307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0337261
• Sterimol/B1: 3.54032
• Sterimol/B2: 3.80051
• Sterimol/B3: 4.08715
• Sterimol/B4: 9.38928
• Sterimol/L: 21.6831

Surface and Volume Properties

• Accessible surface: 822.23
• Positive charged surface: 556.522
• Negative charged surface: 265.708
• Volume: 524.25
• Hydrophobic surface: 548.566
• Hydrophilic surface: 273.664

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