NCID-ZINC05828423

MMsINC code: MMs02503580

• Type: Neutral
• Formula: C₁₂H₁₈F₃N₃O₆S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CC(F)(F)F
• InChI: InChI=1/C12H18F3N3O6S/c13-12(14,15)5-25-4-7(10(22)17-3-9(20)21)18-8(19)2-1-6(16)11(23)24/h6-7H,1-5,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=87.5653 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.351 g/mol
• logS: -1.77728
• SlogP: -0.4205
• Reactive groups: 0

Topological Properties

• Globularity: 0.0411697
• Sterimol/B1: 2.65136
• Sterimol/B2: 3.32997
• Sterimol/B3: 4.01313
• Sterimol/B4: 8.26967
• Sterimol/L: 17.96

Surface and Volume Properties

• Accessible surface: 617.273
• Positive charged surface: 351.168
• Negative charged surface: 266.104
• Volume: 302.625
• Hydrophobic surface: 178.807
• Hydrophilic surface: 438.466

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0