ENAMINE-ZINC04829239

MMsINC code: MMs01554346

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₃S
• SMILES: S(CC(=O)NCC(=O)Nc1c(cccc1C)C)C=1NC(=O)C=C(N=1)CCC
• InChI: InChI=1/C19H24N4O3S/c1-4-6-14-9-15(24)23-19(21-14)27-11-17(26)20-10-16(25)22-18-12(2)7-5-8-13(18)3/h5,7-9H,4,6,10-11H2,1-3H3,(H,20,26)(H,22,25)(H,21,23,24)

Potential Energy
Epot(MMFF94)=59.3393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.492 g/mol
• logS: -5.22753
• SlogP: 2.26114
• Reactive groups: 0

Topological Properties

• Globularity: 0.0534203
• Sterimol/B1: 1.969
• Sterimol/B2: 3.40947
• Sterimol/B3: 5.59523
• Sterimol/B4: 8.76416
• Sterimol/L: 19.1441

Surface and Volume Properties

• Accessible surface: 698.424
• Positive charged surface: 434.798
• Negative charged surface: 263.626
• Volume: 366.875
• Hydrophobic surface: 465.131
• Hydrophilic surface: 233.293

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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