ANALYTICONDISCOVERY-ZINC03839158

MMsINC code: MMs00026419

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₄S
• SMILES: S(CC(=O)N1CCC(NC(=O)NCC=C)C1C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C21H29N5O4S/c1-3-10-23-21(30)25-15-9-11-26(17(27)13-31-2)18(15)20(29)24-16(19(22)28)12-14-7-5-4-6-8-14/h3-8,15-16,18H,1,9-13H2,2H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t15-,16+,18-/m0/s1

Potential Energy
Epot(MMFF94)=75.5893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.56 g/mol
• logS: -3.79013
• SlogP: 0.01687
• Reactive groups: 1

Topological Properties

• Globularity: 0.102215
• Sterimol/B1: 3.87149
• Sterimol/B2: 4.44526
• Sterimol/B3: 4.63875
• Sterimol/B4: 8.68941
• Sterimol/L: 18.7402

Surface and Volume Properties

• Accessible surface: 717.834
• Positive charged surface: 443.16
• Negative charged surface: 274.674
• Volume: 425.5
• Hydrophobic surface: 443.548
• Hydrophilic surface: 274.286

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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