NCID-ZINC05119232

MMsINC code: MMs02442746

• Type: Neutral
• Formula: C₃₅H₃₇N₃O₅S
• SMILES: S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NNC(OC(C)(C)C)=O
• InChI: InChI=1/C35H37N3O5S/c1-34(2,3)43-33(41)38-37-31(39)30(36-32(40)42-24-26-16-8-4-9-17-26)25-44-35(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30H,24-25H2,1-3H3,(H,36,40)(H,37,39)(H,38,41)/t30-/m1/s1

Potential Energy
Epot(MMFF94)=195.806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.763 g/mol
• logS: -9.41892
• SlogP: 7.1405
• Reactive groups: 0

Topological Properties

• Globularity: 0.146316
• Sterimol/B1: 3.63674
• Sterimol/B2: 5.40767
• Sterimol/B3: 5.5275
• Sterimol/B4: 12.2091
• Sterimol/L: 20.2651

Surface and Volume Properties

• Accessible surface: 950.042
• Positive charged surface: 556.578
• Negative charged surface: 393.465
• Volume: 592.625
• Hydrophobic surface: 750.179
• Hydrophilic surface: 199.863

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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