ENAMINE-ZINC02726193

MMsINC code: MMs01286681

• Type: Neutral
• Formula: C₂₁H₁₉N₅O₃S
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1
• InChI: InChI=1/C21H19N5O3S/c27-20(11-6-15-14-24-19-5-2-1-4-18(15)19)25-16-7-9-17(10-8-16)30(28,29)26-21-22-12-3-13-23-21/h1-5,7-10,12-14,24H,6,11H2,(H,25,27)(H,22,23,26)

Potential Energy
Epot(MMFF94)=28.3215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.481 g/mol
• logS: -4.7546
• SlogP: 3.32997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0558658
• Sterimol/B1: 2.28067
• Sterimol/B2: 2.85862
• Sterimol/B3: 5.39139
• Sterimol/B4: 6.75529
• Sterimol/L: 20.2318

Surface and Volume Properties

• Accessible surface: 688.852
• Positive charged surface: 410.697
• Negative charged surface: 273.435
• Volume: 374
• Hydrophobic surface: 484.784
• Hydrophilic surface: 204.068

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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