ANALYTICONDISCOVERY-ZINC04277827

MMsINC code: MMs00035363

• Type: Neutral
• Formula: C₂₇H₂₈N₄O₆S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)c1cccnc1
• InChI: InChI=1/C27H28N4O6S/c1-36-20-9-7-18(8-10-20)15-21(27(35)37-2)29-24(32)22-17-30(25(33)19-5-3-11-28-16-19)12-13-31(22)26(34)23-6-4-14-38-23/h3-11,14,16,21-22H,12-13,15,17H2,1-2H3,(H,29,32)/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=215.114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.609 g/mol
• logS: -4.41736
• SlogP: 2.01897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0606034
• Sterimol/B1: 2.44111
• Sterimol/B2: 2.56921
• Sterimol/B3: 4.71056
• Sterimol/B4: 12.2883
• Sterimol/L: 17.1123

Surface and Volume Properties

• Accessible surface: 816.423
• Positive charged surface: 554.727
• Negative charged surface: 261.696
• Volume: 486
• Hydrophobic surface: 704.507
• Hydrophilic surface: 111.916

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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