NCID-ZINC05540059

MMsINC code: MMs02471467

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₅S
• SMILES: S1CC(NC1C(NC(=O)Cc1ccccc1)C(OCC)=O)C(O)=O
• InChI: InChI=1/C16H20N2O5S/c1-2-23-16(22)13(14-17-11(9-24-14)15(20)21)18-12(19)8-10-6-4-3-5-7-10/h3-7,11,13-14,17H,2,8-9H2,1H3,(H,18,19)(H,20,21)/t11-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=89.9739 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.411 g/mol
• logS: -3.11209
• SlogP: 0.39267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0659509
• Sterimol/B1: 2.35351
• Sterimol/B2: 3.67807
• Sterimol/B3: 3.76812
• Sterimol/B4: 9.23528
• Sterimol/L: 16.6081

Surface and Volume Properties

• Accessible surface: 600.871
• Positive charged surface: 380.239
• Negative charged surface: 220.632
• Volume: 317.25
• Hydrophobic surface: 395.516
• Hydrophilic surface: 205.355

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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