PUBCHEM-ZINC02975118

MMsINC code: MMs02970919

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₃S
• SMILES: S(=O)(=O)(N1CCCCC1c1cccnc1)c1ccc(NC(=O)C2CCCCC2)cc1
• InChI: InChI=1/C23H29N3O3S/c27-23(18-7-2-1-3-8-18)25-20-11-13-21(14-12-20)30(28,29)26-16-5-4-10-22(26)19-9-6-15-24-17-19/h6,9,11-15,17-18,22H,1-5,7-8,10,16H2,(H,25,27)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=120.984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.569 g/mol
• logS: -4.61896
• SlogP: 4.6118
• Reactive groups: 0

Topological Properties

• Globularity: 0.0605787
• Sterimol/B1: 3.13544
• Sterimol/B2: 3.60463
• Sterimol/B3: 4.6781
• Sterimol/B4: 8.40178
• Sterimol/L: 18.4195

Surface and Volume Properties

• Accessible surface: 666.769
• Positive charged surface: 473.618
• Negative charged surface: 193.15
• Volume: 402.5
• Hydrophobic surface: 582.371
• Hydrophilic surface: 84.398

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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