ANALYTICONDISCOVERY-ZINC03841190

MMsINC code: MMs00028002

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₅S
• SMILES: S(=O)(=O)(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)CC(C)C)c1ccccc1
• InChI: InChI=1/C20H27N3O5S/c1-13(2)10-16-20(26)23-9-8-14(11-17(23)19(25)22-16)21-18(24)12-29(27,28)15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=104.54 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.518 g/mol
• logS: -4.19793
• SlogP: 0.4806
• Reactive groups: 0

Topological Properties

• Globularity: 0.0412075
• Sterimol/B1: 3.74038
• Sterimol/B2: 3.82435
• Sterimol/B3: 3.95795
• Sterimol/B4: 4.81948
• Sterimol/L: 21.4471

Surface and Volume Properties

• Accessible surface: 685.749
• Positive charged surface: 418.35
• Negative charged surface: 267.399
• Volume: 384
• Hydrophobic surface: 454.418
• Hydrophilic surface: 231.331

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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