ENAMINE-ZINC03215316

MMsINC code: MMs01309482

• Type: Neutral
• Formula: C₂₂H₃₆N₂OS
• SMILES: s1cccc1C(N1CCCC1)C(NC(=O)C1CCC(CC1)C(C)(C)C)C
• InChI: InChI=1/C22H36N2OS/c1-16(20(19-8-7-15-26-19)24-13-5-6-14-24)23-21(25)17-9-11-18(12-10-17)22(2,3)4/h7-8,15-18,20H,5-6,9-14H2,1-4H3,(H,23,25)/t16-,17-,18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=104.524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.609 g/mol
• logS: -6.03056
• SlogP: 5.3377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0693996
• Sterimol/B1: 2.1639
• Sterimol/B2: 3.32646
• Sterimol/B3: 4.63531
• Sterimol/B4: 8.13112
• Sterimol/L: 18.4168

Surface and Volume Properties

• Accessible surface: 655.092
• Positive charged surface: 444.023
• Negative charged surface: 211.069
• Volume: 395.75
• Hydrophobic surface: 563.541
• Hydrophilic surface: 91.551

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1