ENAMINE-ZINC03429298

MMsINC code: MMs01436521

• Type: Neutral
• Formula: C₂₀H₂₃N₄O₃S+
• SMILES: S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)NCCCn1cc[nH+]c1
• InChI: InChI=1/C20H22N4O3S/c25-20(22-10-5-12-24-13-11-21-16-24)18-8-4-9-19(14-18)28(26,27)23-15-17-6-2-1-3-7-17/h1-4,6-9,11,13-14,16,23H,5,10,12,15H2,(H,22,25)/p+1

Potential Energy
Epot(MMFF94)=20.3273 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.495 g/mol
• logS: -3.60684
• SlogP: 2.1336
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607561
• Sterimol/B1: 3.03303
• Sterimol/B2: 4.18343
• Sterimol/B3: 4.48374
• Sterimol/B4: 8.34812
• Sterimol/L: 19.1471

Surface and Volume Properties

• Accessible surface: 704.008
• Positive charged surface: 474.027
• Negative charged surface: 229.981
• Volume: 378
• Hydrophobic surface: 468.506
• Hydrophilic surface: 235.502

Pharmacophoric Properties

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