PUBCHEM-ZINC01903360

MMsINC code: MMs02828916

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S₂
• SMILES: s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2OC)cc1
• InChI: InChI=1/C20H21N3O5S2/c1-27-17-5-2-3-6-18(17)28-13-4-7-19(24)22-15-8-10-16(11-9-15)30(25,26)23-20-21-12-14-29-20/h2-3,5-6,8-12,14H,4,7,13H2,1H3,(H,21,23)(H,22,24)

Potential Energy
Epot(MMFF94)=86.3624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.536 g/mol
• logS: -4.69897
• SlogP: 3.7502
• Reactive groups: 0

Topological Properties

• Globularity: 0.017238
• Sterimol/B1: 2.58725
• Sterimol/B2: 3.39343
• Sterimol/B3: 3.97186
• Sterimol/B4: 7.45613
• Sterimol/L: 22.077

Surface and Volume Properties

• Accessible surface: 721.925
• Positive charged surface: 454.414
• Negative charged surface: 267.511
• Volume: 388.125
• Hydrophobic surface: 552.425
• Hydrophilic surface: 169.5

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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