ASINEX-ZINC01467671

MMsINC code: MMs00255041

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₃S
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCC2CCCCC2)cc1
• InChI: InChI=1/C19H24N4O3S/c24-18(12-7-15-5-2-1-3-6-15)22-16-8-10-17(11-9-16)27(25,26)23-19-20-13-4-14-21-19/h4,8-11,13-15H,1-3,5-7,12H2,(H,22,24)(H,20,21,23)

Potential Energy
Epot(MMFF94)=15.0389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.492 g/mol
• logS: -5.95182
• SlogP: 3.5764
• Reactive groups: 0

Topological Properties

• Globularity: 0.0319731
• Sterimol/B1: 2.52237
• Sterimol/B2: 2.85587
• Sterimol/B3: 4.69089
• Sterimol/B4: 7.57723
• Sterimol/L: 20.3705

Surface and Volume Properties

• Accessible surface: 648.657
• Positive charged surface: 447.228
• Negative charged surface: 201.429
• Volume: 358.125
• Hydrophobic surface: 493.566
• Hydrophilic surface: 155.091

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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