ANALYTICONDISCOVERY-ZINC04277912

MMsINC code: MMs00035453

• Type: Neutral
• Formula: C₂₁H₃₂N₄O₆S₂
• SMILES: S(=O)(=O)(N1CCN(S(=O)(=O)C)CC1C(=O)NC(CC1CCCCC1)C(=O)N)c1ccccc1
• InChI: InChI=1/C21H32N4O6S2/c1-32(28,29)24-12-13-25(33(30,31)17-10-6-3-7-11-17)19(15-24)21(27)23-18(20(22)26)14-16-8-4-2-5-9-16/h3,6-7,10-11,16,18-19H,2,4-5,8-9,12-15H2,1H3,(H2,22,26)(H,23,27)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=136.703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.641 g/mol
• logS: -4.78549
• SlogP: 0.2616
• Reactive groups: 0

Topological Properties

• Globularity: 0.130999
• Sterimol/B1: 2.22871
• Sterimol/B2: 2.96085
• Sterimol/B3: 5.9955
• Sterimol/B4: 10.6829
• Sterimol/L: 16.5825

Surface and Volume Properties

• Accessible surface: 717.381
• Positive charged surface: 457.134
• Negative charged surface: 260.247
• Volume: 437.75
• Hydrophobic surface: 525.019
• Hydrophilic surface: 192.362

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0