CHEMDIV-ZINC05068416

MMsINC code: MMs00986903

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₄S
• SMILES: S(=O)(=O)(N(CC(=O)N(CC=C)C1CCCCC1)C)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C21H29N3O4S/c1-3-13-24(17-7-5-4-6-8-17)21(26)15-23(2)29(27,28)18-10-11-19-16(14-18)9-12-20(25)22-19/h3,10-11,14,17H,1,4-9,12-13,15H2,2H3,(H,22,25)

Potential Energy
Epot(MMFF94)=56.472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.546 g/mol
• logS: -3.60027
• SlogP: 2.53907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0836226
• Sterimol/B1: 2.02673
• Sterimol/B2: 3.49006
• Sterimol/B3: 5.99136
• Sterimol/B4: 7.28747
• Sterimol/L: 19.0147

Surface and Volume Properties

• Accessible surface: 685.519
• Positive charged surface: 457.279
• Negative charged surface: 228.24
• Volume: 396.625
• Hydrophobic surface: 504.795
• Hydrophilic surface: 180.724

Pharmacophoric Properties

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