SIAL-ZINC04507586

MMsINC code: MMs03916206

• Type: Neutral
• Formula: C₁₄H₂₆N₄O₆S
• SMILES: SCC(NC(=O)C(NC(=O)C(N)C(C)C)C(O)C)C(=O)NCC(O)=O
• InChI: InChI=1/C14H26N4O6S/c1-6(2)10(15)13(23)18-11(7(3)19)14(24)17-8(5-25)12(22)16-4-9(20)21/h6-8,10-11,19,25H,4-5,15H2,1-3H3,(H,16,22)(H,17,24)(H,18,23)(H,20,21)/t7-,8+,10+,11-/m1/s1

Potential Energy
Epot(MMFF94)=122.301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.45 g/mol
• logS: -1.63933
• SlogP: -2.5493
• Reactive groups: 1

Topological Properties

• Globularity: 0.0695103
• Sterimol/B1: 2.87928
• Sterimol/B2: 3.7595
• Sterimol/B3: 5.14565
• Sterimol/B4: 5.61789
• Sterimol/L: 19.367

Surface and Volume Properties

• Accessible surface: 616.79
• Positive charged surface: 416.449
• Negative charged surface: 200.341
• Volume: 337.25
• Hydrophobic surface: 258.15
• Hydrophilic surface: 358.64

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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