ASINEX-ZINC04905684

MMsINC code: MMs00401079

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₃S
• SMILES: s1cc(nc1NC(=O)C(NC(OCC(C)C)=O)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C20H24N4O3S/c1-12(2)10-27-20(26)23-17(18(25)24-19-22-13(3)11-28-19)8-14-9-21-16-7-5-4-6-15(14)16/h4-7,9,11-12,17,21H,8,10H2,1-3H3,(H,23,26)(H,22,24,25)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=65.0427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.503 g/mol
• logS: -4.47114
• SlogP: 3.86479
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585637
• Sterimol/B1: 3.66752
• Sterimol/B2: 4.21102
• Sterimol/B3: 4.56984
• Sterimol/B4: 5.79759
• Sterimol/L: 18.538

Surface and Volume Properties

• Accessible surface: 646.743
• Positive charged surface: 411.136
• Negative charged surface: 232.991
• Volume: 373
• Hydrophobic surface: 465.1
• Hydrophilic surface: 181.643

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1