IBS-ZINC04870971

MMsINC code: MMs01903927

• Type: Neutral
• Formula: C₂₀H₁₈N₂O₆S
• SMILES: s1cccc1C(=O)C1C(N(CC2OCCC2)C(=O)C1=O)c1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C20H18N2O6S/c23-18(15-7-3-9-29-15)16-17(12-4-1-5-13(10-12)22(26)27)21(20(25)19(16)24)11-14-6-2-8-28-14/h1,3-5,7,9-10,14,16-17H,2,6,8,11H2/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=86.9959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.438 g/mol
• logS: -5.05286
• SlogP: 2.8823
• Reactive groups: 0

Topological Properties

• Globularity: 0.172191
• Sterimol/B1: 2.86147
• Sterimol/B2: 3.86539
• Sterimol/B3: 6.36096
• Sterimol/B4: 8.65401
• Sterimol/L: 15.8518

Surface and Volume Properties

• Accessible surface: 643.588
• Positive charged surface: 316.347
• Negative charged surface: 327.241
• Volume: 355.375
• Hydrophobic surface: 464.348
• Hydrophilic surface: 179.24

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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