PUBCHEM-ZINC01158030

MMsINC code: MMs02780690

• Type: Neutral
• Formula: C₂₃H₃₀N₂O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NC1CCCCCCC1)c1cc2c(cc1)cccc2
• InChI: InChI=1/C23H30N2O3S/c26-23(24-20-11-4-2-1-3-5-12-20)22-13-8-16-25(22)29(27,28)21-15-14-18-9-6-7-10-19(18)17-21/h6-7,9-10,14-15,17,20,22H,1-5,8,11-13,16H2,(H,24,26)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=130.613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.57 g/mol
• logS: -6.40285
• SlogP: 4.222
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714882
• Sterimol/B1: 2.60135
• Sterimol/B2: 2.86719
• Sterimol/B3: 5.02045
• Sterimol/B4: 8.9381
• Sterimol/L: 18.2644

Surface and Volume Properties

• Accessible surface: 657.861
• Positive charged surface: 420.024
• Negative charged surface: 227.072
• Volume: 399.375
• Hydrophobic surface: 594.875
• Hydrophilic surface: 62.986

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