IBS-ZINC02130829

MMsINC code: MMs01792829

• Type: Ionized
• Formula: C₂₁H₂₀N₃O₅S-
• SMILES: S(CCC(N1C(=O)c2c(NC1=O)cccc2)C(=O)NC(C(=O)[O-])c1ccccc1)C
• InChI: InChI=1/C21H21N3O5S/c1-30-12-11-16(18(25)23-17(20(27)28)13-7-3-2-4-8-13)24-19(26)14-9-5-6-10-15(14)22-21(24)29/h2-10,16-17H,11-12H2,1H3,(H,22,29)(H,23,25)(H,27,28)/p-1/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=62.0337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.473 g/mol
• logS: -5.22232
• SlogP: 1.4989
• Reactive groups: 0

Topological Properties

• Globularity: 0.155608
• Sterimol/B1: 2.56369
• Sterimol/B2: 3.36737
• Sterimol/B3: 5.92243
• Sterimol/B4: 10.1891
• Sterimol/L: 15.8713

Surface and Volume Properties

• Accessible surface: 687.089
• Positive charged surface: 345.327
• Negative charged surface: 341.762
• Volume: 385.75
• Hydrophobic surface: 472.894
• Hydrophilic surface: 214.195

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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