COMGENEX-ZINC04782279

MMsINC code: MMs01160710

• Type: Neutral
• Formula: C₂₁H₃₃N₃O₂S
• SMILES: S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NC(CCCN(CC)CC)C
• InChI: InChI=1/C21H33N3O2S/c1-5-23(6-2)14-10-11-16(3)22-20(26)19-15-27-21(24(19)17(4)25)18-12-8-7-9-13-18/h7-9,12-13,16,19,21H,5-6,10-11,14-15H2,1-4H3,(H,22,26)/t16-,19-,21+/m0/s1

Potential Energy
Epot(MMFF94)=82.0257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.58 g/mol
• logS: -3.90946
• SlogP: 3.3713
• Reactive groups: 0

Topological Properties

• Globularity: 0.138666
• Sterimol/B1: 2.32618
• Sterimol/B2: 4.48595
• Sterimol/B3: 5.11191
• Sterimol/B4: 7.91027
• Sterimol/L: 16.3503

Surface and Volume Properties

• Accessible surface: 692.067
• Positive charged surface: 477.586
• Negative charged surface: 214.48
• Volume: 400.875
• Hydrophobic surface: 546.25
• Hydrophilic surface: 145.817

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1