ANALYTICONDISCOVERY-ZINC05433809

MMsINC code: MMs00037647

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₄S
• SMILES: s1cccc1C(=O)N1CC(N(CC1)C(=O)C1CCNCC1)C(=O)NC1CCCNC1=O
• InChI: InChI=1/C21H29N5O4S/c27-18-15(3-1-7-23-18)24-19(28)16-13-25(21(30)17-4-2-12-31-17)10-11-26(16)20(29)14-5-8-22-9-6-14/h2,4,12,14-16,22H,1,3,5-11,13H2,(H,23,27)(H,24,28)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=148.427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.56 g/mol
• logS: -2.42043
• SlogP: -0.2045
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980967
• Sterimol/B1: 3.67801
• Sterimol/B2: 3.8497
• Sterimol/B3: 4.39774
• Sterimol/B4: 9.23587
• Sterimol/L: 17.478

Surface and Volume Properties

• Accessible surface: 677.861
• Positive charged surface: 467.821
• Negative charged surface: 210.041
• Volume: 405.75
• Hydrophobic surface: 517.724
• Hydrophilic surface: 160.137

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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