ANALYTICONDISCOVERY-ZINC05433686

MMsINC code: MMs00037497

• Type: Neutral
• Formula: C₂₁H₂₈N₆O₄S
• SMILES: S1CC(NC1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)Nc1ccccc1
• InChI: InChI=1/C21H28N6O4S/c28-18-15(7-4-8-22-18)25-19(29)17-11-26(21(31)24-14-5-2-1-3-6-14)9-10-27(17)20(30)16-12-32-13-23-16/h1-3,5-6,15-17,23H,4,7-13H2,(H,22,28)(H,24,31)(H,25,29)/t15-,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=152.752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.559 g/mol
• logS: -3.0483
• SlogP: -0.2114
• Reactive groups: 0

Topological Properties

• Globularity: 0.064202
• Sterimol/B1: 3.04101
• Sterimol/B2: 4.33524
• Sterimol/B3: 4.60846
• Sterimol/B4: 9.67893
• Sterimol/L: 18.0369

Surface and Volume Properties

• Accessible surface: 720.241
• Positive charged surface: 490.633
• Negative charged surface: 229.608
• Volume: 415.125
• Hydrophobic surface: 504.848
• Hydrophilic surface: 215.393

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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