ENAMINE-ZINC03432790

MMsINC code: MMs01438632

• Type: Neutral
• Formula: C₂₁H₂₄N₄O₄S₃
• SMILES: s1c2CCCCc2c2c1N=C(NC2=O)CSCC(=O)NCCc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C21H24N4O4S3/c22-32(28,29)14-7-5-13(6-8-14)9-10-23-18(26)12-30-11-17-24-20(27)19-15-3-1-2-4-16(15)31-21(19)25-17/h5-8H,1-4,9-12H2,(H,23,26)(H2,22,28,29)(H,24,25,27)

Potential Energy
Epot(MMFF94)=52.9295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.645 g/mol
• logS: -6.4657
• SlogP: 2.13971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0145637
• Sterimol/B1: 2.43814
• Sterimol/B2: 4.55048
• Sterimol/B3: 4.81952
• Sterimol/B4: 5.22411
• Sterimol/L: 25.8104

Surface and Volume Properties

• Accessible surface: 778.841
• Positive charged surface: 479.453
• Negative charged surface: 299.388
• Volume: 423.25
• Hydrophobic surface: 497.099
• Hydrophilic surface: 281.742

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