IFLAB-ZINC04569070

MMsINC code: MMs02059603

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)Nc1ccc(cc1)CC)c1ccccc1
• InChI: InChI=1/C21H25N3O4S/c1-2-16-10-12-17(13-11-16)23-21(26)20(25)22-15-18-7-6-14-24(18)29(27,28)19-8-4-3-5-9-19/h3-5,8-13,18H,2,6-7,14-15H2,1H3,(H,22,25)(H,23,26)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=87.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.514 g/mol
• logS: -5.00896
• SlogP: 2.15697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0504352
• Sterimol/B1: 2.54915
• Sterimol/B2: 4.99794
• Sterimol/B3: 5.2722
• Sterimol/B4: 5.58185
• Sterimol/L: 21.5666

Surface and Volume Properties

• Accessible surface: 707.268
• Positive charged surface: 428.288
• Negative charged surface: 278.98
• Volume: 388.5
• Hydrophobic surface: 541.925
• Hydrophilic surface: 165.343

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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