PUBCHEM-ZINC03874331

MMsINC code: MMs03082282

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₁₀S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NCCC(O)=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=61.3151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.497 g/mol
• logS: -2.12265
• SlogP: -0.5216
• Reactive groups: 0

Topological Properties

• Globularity: 0.130097
• Sterimol/B1: 2.92225
• Sterimol/B2: 3.40252
• Sterimol/B3: 6.80914
• Sterimol/B4: 10.343
• Sterimol/L: 17.3867

Surface and Volume Properties

• Accessible surface: 770.275
• Positive charged surface: 462.518
• Negative charged surface: 307.757
• Volume: 415.875
• Hydrophobic surface: 379.083
• Hydrophilic surface: 391.192

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0