ENAMINE-ZINC06489476

MMsINC code: MMs01663896

• Type: Neutral
• Formula: C₁₆H₂₄FN₅O₃S+2
• SMILES: S(=O)(=O)(NC(Cc1[nH+]c[nH]c1)C(=O)NCC[NH+](C)C)c1ccc(F)cc1
• InChI: InChI=1/C16H22FN5O3S/c1-22(2)8-7-19-16(23)15(9-13-10-18-11-20-13)21-26(24,25)14-5-3-12(17)4-6-14/h3-6,10-11,15,21H,7-9H2,1-2H3,(H,18,20)(H,19,23)/p+2/t15-/m1/s1

Potential Energy
Epot(MMFF94)=29.9537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.464 g/mol
• logS: -2.12603
• SlogP: -1.88183
• Reactive groups: 0

Topological Properties

• Globularity: 0.0838729
• Sterimol/B1: 3.28309
• Sterimol/B2: 3.30693
• Sterimol/B3: 5.08011
• Sterimol/B4: 5.23965
• Sterimol/L: 16.9169

Surface and Volume Properties

• Accessible surface: 605.8
• Positive charged surface: 460.677
• Negative charged surface: 145.123
• Volume: 349.5
• Hydrophobic surface: 377.741
• Hydrophilic surface: 228.059

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 1

Drug- and Lead-like Properties

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