ANALYTICONDISCOVERY-ZINC05413352

MMsINC code: MMs00036670

• Type: Neutral
• Formula: C₂₇H₃₄N₄O₆S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)C1CCNCC1
• InChI: InChI=1/C27H34N4O6S/c1-36-20-7-5-18(6-8-20)16-21(27(35)37-2)29-24(32)22-17-30(25(33)19-9-11-28-12-10-19)13-14-31(22)26(34)23-4-3-15-38-23/h3-8,15,19,21-22,28H,9-14,16-17H2,1-2H3,(H,29,32)/t21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=175.261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.657 g/mol
• logS: -3.9834
• SlogP: 1.30977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0782375
• Sterimol/B1: 3.69211
• Sterimol/B2: 4.07317
• Sterimol/B3: 4.79917
• Sterimol/B4: 11.6679
• Sterimol/L: 18.9492

Surface and Volume Properties

• Accessible surface: 808.931
• Positive charged surface: 576.47
• Negative charged surface: 232.461
• Volume: 499.5
• Hydrophobic surface: 687.141
• Hydrophilic surface: 121.79

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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