ANALYTICONDISCOVERY-ZINC04221713

MMsINC code: MMs00030078

• Type: Neutral
• Formula: C₂₂H₃₁N₅O₅S₂
• SMILES: s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)c1n(ccc1)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C22H31N5O5S2/c1-14(2)12-16(20(23)28)24-21(29)18-13-15(25-34(31,32)19-7-5-11-33-19)8-10-27(18)22(30)17-6-4-9-26(17)3/h4-7,9,11,14-16,18,25H,8,10,12-13H2,1-3H3,(H2,23,28)(H,24,29)/t15-,16+,18-/m0/s1

Potential Energy
Epot(MMFF94)=112.806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.652 g/mol
• logS: -4.07543
• SlogP: 1.4137
• Reactive groups: 0

Topological Properties

• Globularity: 0.138573
• Sterimol/B1: 2.80528
• Sterimol/B2: 3.19957
• Sterimol/B3: 5.61916
• Sterimol/B4: 11.2511
• Sterimol/L: 16.6608

Surface and Volume Properties

• Accessible surface: 769.061
• Positive charged surface: 463.28
• Negative charged surface: 305.781
• Volume: 456.5
• Hydrophobic surface: 530.569
• Hydrophilic surface: 238.492

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 0