IBS-ZINC04089885

MMsINC code: MMs01880238

• Type: Neutral
• Formula: C₁₈H₃₃N₃O₄S₂
• SMILES: S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(CCSC)C(O)=O)C
• InChI: InChI=1/C18H33N3O4S2/c1-26-9-7-14(19)17(23)20-11-12-3-5-13(6-4-12)16(22)21-15(18(24)25)8-10-27-2/h12-15H,3-11,19H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t12-,13-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=56.2976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.611 g/mol
• logS: -2.79891
• SlogP: 1.3119
• Reactive groups: 0

Topological Properties

• Globularity: 0.0449242
• Sterimol/B1: 2.62323
• Sterimol/B2: 4.28735
• Sterimol/B3: 5.41779
• Sterimol/B4: 8.48545
• Sterimol/L: 20.3967

Surface and Volume Properties

• Accessible surface: 757.656
• Positive charged surface: 509.379
• Negative charged surface: 248.276
• Volume: 401.25
• Hydrophobic surface: 477.861
• Hydrophilic surface: 279.795

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1