PUBCHEM-ZINC05165311

MMsINC code: MMs03218666

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N(CCCCC)C(=O)NC(=O)Nc1cc(ccc1)C)c1ccccc1
• InChI: InChI=1/C20H25N3O4S/c1-3-4-8-14-23(28(26,27)18-12-6-5-7-13-18)20(25)22-19(24)21-17-11-9-10-16(2)15-17/h5-7,9-13,15H,3-4,8,14H2,1-2H3,(H2,21,22,24,25)

Potential Energy
Epot(MMFF94)=19.2919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.503 g/mol
• logS: -5.63102
• SlogP: 4.11762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796185
• Sterimol/B1: 2.45462
• Sterimol/B2: 3.00849
• Sterimol/B3: 6.20684
• Sterimol/B4: 8.58279
• Sterimol/L: 18.538

Surface and Volume Properties

• Accessible surface: 679.237
• Positive charged surface: 399.322
• Negative charged surface: 279.916
• Volume: 375.875
• Hydrophobic surface: 538.038
• Hydrophilic surface: 141.199

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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