PUBCHEM-ZINC06821209

MMsINC code: MMs03867599

• Type: Neutral
• Formula: C₂₈H₃₇N₃O₇S
• SMILES: S(=O)(CC(=O)Nc1ccc(OC)cc1)CC(=O)N(Cc1ccc(OC)cc1)C(CC)C(=O)NCC1OCCC1
• InChI: InChI=1/C28H37N3O7S/c1-4-25(28(34)29-16-24-6-5-15-38-24)31(17-20-7-11-22(36-2)12-8-20)27(33)19-39(35)18-26(32)30-21-9-13-23(37-3)14-10-21/h7-14,24-25H,4-6,15-19H2,1-3H3,(H,29,34)(H,30,32)/t24-,25-,39+/m1/s1

Potential Energy
Epot(MMFF94)=174.157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.684 g/mol
• logS: -5.17943
• SlogP: 2.76
• Reactive groups: 0

Topological Properties

• Globularity: 0.129564
• Sterimol/B1: 2.08604
• Sterimol/B2: 4.93934
• Sterimol/B3: 9.36827
• Sterimol/B4: 10.3116
• Sterimol/L: 22.6218

Surface and Volume Properties

• Accessible surface: 912.737
• Positive charged surface: 670.069
• Negative charged surface: 242.667
• Volume: 524.5
• Hydrophobic surface: 757.077
• Hydrophilic surface: 155.66

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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