CHEMBLOCK-ZINC00643210

MMsINC code: MMs00505931

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NCc1ccc(cc1)C(C)C)c1ccccc1
• InChI: InChI=1/C21H26N2O3S/c1-16(2)18-12-10-17(11-13-18)15-22-21(24)20-9-6-14-23(20)27(25,26)19-7-4-3-5-8-19/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3,(H,22,24)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=71.4545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.516 g/mol
• logS: -5.29565
• SlogP: 3.5459
• Reactive groups: 0

Topological Properties

• Globularity: 0.0701743
• Sterimol/B1: 3.34754
• Sterimol/B2: 4.56862
• Sterimol/B3: 5.42112
• Sterimol/B4: 6.19547
• Sterimol/L: 17.7024

Surface and Volume Properties

• Accessible surface: 664.642
• Positive charged surface: 414.539
• Negative charged surface: 250.103
• Volume: 373
• Hydrophobic surface: 548.033
• Hydrophilic surface: 116.609

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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