NCID-ZINC05663672

MMsINC code: MMs02484500

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₈S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CC(=O)Nc1ccc(O)cc1
• InChI: InChI=1/C18H24N4O8S/c19-12(18(29)30)5-6-14(24)22-13(17(28)20-7-16(26)27)8-31-9-15(25)21-10-1-3-11(23)4-2-10/h1-4,12-13,23H,5-9,19H2,(H,20,28)(H,21,25)(H,22,24)(H,26,27)(H,29,30)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=103.608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.476 g/mol
• logS: -2.32877
• SlogP: -1.0584
• Reactive groups: 0

Topological Properties

• Globularity: 0.0411752
• Sterimol/B1: 2.86652
• Sterimol/B2: 4.56933
• Sterimol/B3: 6.42056
• Sterimol/B4: 10.1459
• Sterimol/L: 20.2592

Surface and Volume Properties

• Accessible surface: 776.116
• Positive charged surface: 493.952
• Negative charged surface: 282.164
• Volume: 394.5
• Hydrophobic surface: 336.66
• Hydrophilic surface: 439.456

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0