NCID-ZINC04962342

MMsINC code: MMs02419028

• Type: Neutral
• Formula: C₁₇H₂₂FN₃O₆S
• SMILES: S(Cc1ccc(F)cc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C17H22FN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=77.0987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.442 g/mol
• logS: -2.75717
• SlogP: 0.203
• Reactive groups: 0

Topological Properties

• Globularity: 0.0748412
• Sterimol/B1: 2.78262
• Sterimol/B2: 4.361
• Sterimol/B3: 4.86777
• Sterimol/B4: 10.9683
• Sterimol/L: 16.9262

Surface and Volume Properties

• Accessible surface: 710.729
• Positive charged surface: 426.478
• Negative charged surface: 284.251
• Volume: 359.5
• Hydrophobic surface: 357.907
• Hydrophilic surface: 352.822

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