ASINEX-ZINC00839677

MMsINC code: MMs00187533

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₆S
• SMILES: S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cc([N+](=O)[O-])ccc1)c1ccccc1
• InChI: InChI=1/C19H21N3O6S/c23-19(20-13-17-8-5-11-28-17)14-21(15-6-4-7-16(12-15)22(24)25)29(26,27)18-9-2-1-3-10-18/h1-4,6-7,9-10,12,17H,5,8,11,13-14H2,(H,20,23)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=110.251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.458 g/mol
• logS: -4.78012
• SlogP: 2.0853
• Reactive groups: 0

Topological Properties

• Globularity: 0.0471751
• Sterimol/B1: 2.26076
• Sterimol/B2: 2.74921
• Sterimol/B3: 4.98787
• Sterimol/B4: 11.118
• Sterimol/L: 17.3781

Surface and Volume Properties

• Accessible surface: 656.418
• Positive charged surface: 360.634
• Negative charged surface: 295.784
• Volume: 364.125
• Hydrophobic surface: 480.679
• Hydrophilic surface: 175.739

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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