ENAMINE-ZINC03215315

MMsINC code: MMs01309480

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=102.631 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: 0.0854419
• Sterimol/B1: 3.34311
• Sterimol/B2: 3.87648
• Sterimol/B3: 4.29369
• Sterimol/B4: 7.27258
• Sterimol/L: 15.2728

Surface and Volume Properties

• Accessible surface: 636.199
• Positive charged surface: 430.612
• Negative charged surface: 205.586
• Volume: 394.625
• Hydrophobic surface: 556.436
• Hydrophilic surface: 79.763

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