CHEMBLOCK-ZINC00870306

MMsINC code: MMs00509429

• Type: Ionized
• Formula: C₁₈H₂₂N₂O₅S-2
• SMILES: S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C1CC(C)=C(CC1C(=O)[O-])C
• InChI: InChI=1/C18H24N2O5S/c1-11-9-15(16(18(22)23)10-12(11)2)17(21)20-8-7-13-3-5-14(6-4-13)26(19,24)25/h3-6,15-16H,7-10H2,1-2H3,(H4,19,20,21,22,23,24,25)/p-2/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=24.3061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.449 g/mol
• logS: -2.69203
• SlogP: 0.42937
• Reactive groups: 0

Topological Properties

• Globularity: 0.085776
• Sterimol/B1: 2.35752
• Sterimol/B2: 3.86025
• Sterimol/B3: 4.51678
• Sterimol/B4: 7.37791
• Sterimol/L: 18.491

Surface and Volume Properties

• Accessible surface: 623.471
• Positive charged surface: 341.331
• Negative charged surface: 282.14
• Volume: 343
• Hydrophobic surface: 421.684
• Hydrophilic surface: 201.787

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 5
• 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: 1