PUBCHEM-ZINC03871462

MMsINC code: MMs03080478

• Type: Ionized
• Formula: C₂₀H₂₅N₂O₅S-
• SMILES: S(C(=O)C)CC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-])C
• InChI: InChI=1/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/p-1/t13-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=72.5411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.495 g/mol
• logS: -3.93797
• SlogP: 0.37057
• Reactive groups: 0

Topological Properties

• Globularity: 0.161359
• Sterimol/B1: 2.67247
• Sterimol/B2: 5.48098
• Sterimol/B3: 6.9206
• Sterimol/B4: 7.91124
• Sterimol/L: 16.1741

Surface and Volume Properties

• Accessible surface: 693.475
• Positive charged surface: 400.404
• Negative charged surface: 293.071
• Volume: 384.125
• Hydrophobic surface: 490.359
• Hydrophilic surface: 203.116

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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