CHEMBLOCK-ZINC01088842

MMsINC code: MMs00515948

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NCCC=1CCCCC=1)c1cc2c(cc1)cccc2
• InChI: InChI=1/C23H28N2O3S/c26-23(24-15-14-18-7-2-1-3-8-18)22-11-6-16-25(22)29(27,28)21-13-12-19-9-4-5-10-20(19)17-21/h4-5,7,9-10,12-13,17,22H,1-3,6,8,11,14-16H2,(H,24,26)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=70.5069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.554 g/mol
• logS: -5.86862
• SlogP: 3.9996
• Reactive groups: 0

Topological Properties

• Globularity: 0.0526376
• Sterimol/B1: 3.08204
• Sterimol/B2: 3.30862
• Sterimol/B3: 5.28949
• Sterimol/B4: 8.93301
• Sterimol/L: 19.7175

Surface and Volume Properties

• Accessible surface: 709.04
• Positive charged surface: 454.079
• Negative charged surface: 243.889
• Volume: 399
• Hydrophobic surface: 622.869
• Hydrophilic surface: 86.171

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