ANALYTICONDISCOVERY-ZINC08253771

MMsINC code: MMs00038520

• Type: Neutral
• Formula: C₂₇H₂₈N₄O₄S
• SMILES: S\1C2C(N(Cc3ccc(cc3)-c3ncccc3)/C/1=N/c1ccc(OC)cc1)C(O)C(O)CC2C(=O)N
• InChI: InChI=1/C27H28N4O4S/c1-35-19-11-9-18(10-12-19)30-27-31(23-24(33)22(32)14-20(26(28)34)25(23)36-27)15-16-5-7-17(8-6-16)21-4-2-3-13-29-21/h2-13,20,22-25,32-33H,14-15H2,1H3,(H2,28,34)/b30-27-/t20-,22+,23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=161.045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.611 g/mol
• logS: -5.70832
• SlogP: 3.2243
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980939
• Sterimol/B1: 2.5231
• Sterimol/B2: 3.13704
• Sterimol/B3: 4.94136
• Sterimol/B4: 11.9619
• Sterimol/L: 18.3158

Surface and Volume Properties

• Accessible surface: 759.955
• Positive charged surface: 519.438
• Negative charged surface: 237.281
• Volume: 461.75
• Hydrophobic surface: 547.652
• Hydrophilic surface: 212.303

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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