ANALYTICONDISCOVERY-ZINC04277873

MMsINC code: MMs00035413

• Type: Neutral
• Formula: C₂₂H₃₃N₅O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)Nc1ccccc1)C
• InChI: InChI=1/C22H33N5O5S/c1-33(31,32)27-13-12-26(22(30)24-17-10-6-3-7-11-17)15-19(27)21(29)25-18(20(23)28)14-16-8-4-2-5-9-16/h3,6-7,10-11,16,18-19H,2,4-5,8-9,12-15H2,1H3,(H2,23,28)(H,24,30)(H,25,29)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=110.187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.602 g/mol
• logS: -4.80925
• SlogP: 1.1048
• Reactive groups: 0

Topological Properties

• Globularity: 0.133596
• Sterimol/B1: 2.16553
• Sterimol/B2: 3.97251
• Sterimol/B3: 6.30313
• Sterimol/B4: 9.34695
• Sterimol/L: 18.7123

Surface and Volume Properties

• Accessible surface: 730.228
• Positive charged surface: 496.289
• Negative charged surface: 233.939
• Volume: 437.625
• Hydrophobic surface: 554.271
• Hydrophilic surface: 175.957

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: 0