IFLAB-ZINC04519013

MMsINC code: MMs02058224

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₅S
• SMILES: S(=O)(=O)(C(CNC(=O)C(=O)NCCCN(C)C)c1occc1)c1ccc(cc1)C
• InChI: InChI=1/C20H27N3O5S/c1-15-7-9-16(10-8-15)29(26,27)18(17-6-4-13-28-17)14-22-20(25)19(24)21-11-5-12-23(2)3/h4,6-10,13,18H,5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=75.4403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.518 g/mol
• logS: -3.96376
• SlogP: 1.38262
• Reactive groups: 0

Topological Properties

• Globularity: 0.023034
• Sterimol/B1: 2.2704
• Sterimol/B2: 3.31554
• Sterimol/B3: 4.40112
• Sterimol/B4: 8.44336
• Sterimol/L: 22.3106

Surface and Volume Properties

• Accessible surface: 726.073
• Positive charged surface: 487.667
• Negative charged surface: 238.406
• Volume: 395.375
• Hydrophobic surface: 578.395
• Hydrophilic surface: 147.678

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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