ANALYTICONDISCOVERY-ZINC04237027

MMsINC code: MMs00032865

• Type: Neutral
• Formula: C₃₀H₄₃N₃O₄S
• SMILES: s1c2c(nc1NC(=O)CCCCC)C(CC(=O)N(Cc1ccccc1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C30H43N3O4S/c1-5-6-8-13-25(36)31-28-32-27-21(16-26(37)33(4)18-20-11-9-7-10-12-20)29(2)15-14-24(35)30(3,19-34)23(29)17-22(27)38-28/h7,9-12,21,23-24,34-35H,5-6,8,13-19H2,1-4H3,(H,31,32,36)/t21-,23+,24-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=198.281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.757 g/mol
• logS: -6.02211
• SlogP: 5.39247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487786
• Sterimol/B1: 2.75367
• Sterimol/B2: 3.79934
• Sterimol/B3: 3.85022
• Sterimol/B4: 10.3821
• Sterimol/L: 20.9559

Surface and Volume Properties

• Accessible surface: 808.225
• Positive charged surface: 587.398
• Negative charged surface: 220.827
• Volume: 526.5
• Hydrophobic surface: 610.997
• Hydrophilic surface: 197.228

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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