ASINEX-ZINC04904782

MMsINC code: MMs00400614

• Type: Neutral
• Formula: C₂₀H₂₄N₃O₄S+
• SMILES: S(O)(=O)(=O)CCC[n+]1c2cc(ccc2n(CC)c1C)C(=O)Nc1ccccc1
• InChI: InChI=1/C20H23N3O4S/c1-3-22-15(2)23(12-7-13-28(25,26)27)19-14-16(10-11-18(19)22)20(24)21-17-8-5-4-6-9-17/h4-6,8-11,14H,3,7,12-13H2,1-2H3,(H-,21,24,25,26,27)/p+1

Potential Energy
Epot(MMFF94)=62.2866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.495 g/mol
• logS: -4.08002
• SlogP: 2.75442
• Reactive groups: 0

Topological Properties

• Globularity: 0.0354165
• Sterimol/B1: 2.43634
• Sterimol/B2: 2.76806
• Sterimol/B3: 3.75371
• Sterimol/B4: 12.3868
• Sterimol/L: 16.7093

Surface and Volume Properties

• Accessible surface: 677.414
• Positive charged surface: 396.812
• Negative charged surface: 280.602
• Volume: 371.125
• Hydrophobic surface: 461.088
• Hydrophilic surface: 216.326

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• 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