PUBCHEM-ZINC04857789

MMsINC code: MMs03179000

• Type: Neutral
• Formula: C₂₃H₃₀N₂OS
• SMILES: S(CC(=O)NC1CCCCC1)c1nc2c(cc1CC1CCCC1)cccc2
• InChI: InChI=1/C23H30N2OS/c26-22(24-20-11-2-1-3-12-20)16-27-23-19(14-17-8-4-5-9-17)15-18-10-6-7-13-21(18)25-23/h6-7,10,13,15,17,20H,1-5,8-9,11-12,14,16H2,(H,24,26)

Potential Energy
Epot(MMFF94)=65.071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.572 g/mol
• logS: -7.58432
• SlogP: 5.50847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0438054
• Sterimol/B1: 2.89591
• Sterimol/B2: 3.26859
• Sterimol/B3: 3.95599
• Sterimol/B4: 11.1419
• Sterimol/L: 17.321

Surface and Volume Properties

• Accessible surface: 693.242
• Positive charged surface: 492.26
• Negative charged surface: 196.541
• Volume: 391.75
• Hydrophobic surface: 619.531
• Hydrophilic surface: 73.711

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1