PUBCHEM-ZINC04533388

MMsINC code: MMs03130686

• Type: Ionized
• Formula: C₂₀H₁₉N₂O₅S-
• SMILES: S(=O)(=O)([O-])c1cc(NC2CCCCC2)c2c(c1N)C(=O)c1c(cccc1)C2=O
• InChI: InChI=1/C20H20N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h4-5,8-11,22H,1-3,6-7,21H2,(H,25,26,27)/p-1

Potential Energy
Epot(MMFF94)=84.7174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.447 g/mol
• logS: -4.99507
• SlogP: 2.6929
• Reactive groups: 0

Topological Properties

• Globularity: 0.0463052
• Sterimol/B1: 2.53439
• Sterimol/B2: 3.42855
• Sterimol/B3: 3.58808
• Sterimol/B4: 10.5138
• Sterimol/L: 16.1229

Surface and Volume Properties

• Accessible surface: 592.057
• Positive charged surface: 344.774
• Negative charged surface: 247.282
• Volume: 341.875
• Hydrophobic surface: 399.08
• Hydrophilic surface: 192.977

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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