IBS-ZINC03881707

MMsINC code: MMs01871393

• Type: Neutral
• Formula: C₂₈H₃₀N₂O₆S₂
• SMILES: S1C2C(=O)C(NC(=O)c3ccccc3)(C1)C1(O)C(SCC1NC(=O)c1ccccc1)C2CCCC(OC)=O
• InChI: InChI=1/C28H30N2O6S2/c1-36-21(31)14-8-13-19-22-23(32)27(16-38-22,30-26(34)18-11-6-3-7-12-18)28(35)20(15-37-24(19)28)29-25(33)17-9-4-2-5-10-17/h2-7,9-12,19-20,22,24,35H,8,13-16H2,1H3,(H,29,33)(H,30,34)/t19-,20-,22+,24+,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=185.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.688 g/mol
• logS: -6.80053
• SlogP: 2.4579
• Reactive groups: 1

Topological Properties

• Globularity: 0.101554
• Sterimol/B1: 3.36546
• Sterimol/B2: 5.4131
• Sterimol/B3: 6.24631
• Sterimol/B4: 6.82991
• Sterimol/L: 20.5957

Surface and Volume Properties

• Accessible surface: 781.404
• Positive charged surface: 458.048
• Negative charged surface: 323.356
• Volume: 496.625
• Hydrophobic surface: 582.74
• Hydrophilic surface: 198.664

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0