ANALYTICONDISCOVERY-ZINC05413797

MMsINC code: MMs00036804

• Type: Neutral
• Formula: C₁₇H₂₃N₅O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)c1cccnc1)C
• InChI: InChI=1/C17H23N5O5S/c1-28(26,27)22-9-8-21(17(25)12-4-2-6-18-10-12)11-14(22)16(24)20-13-5-3-7-19-15(13)23/h2,4,6,10,13-14H,3,5,7-9,11H2,1H3,(H,19,23)(H,20,24)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=132.554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.467 g/mol
• logS: -1.09728
• SlogP: -1.4376
• Reactive groups: 0

Topological Properties

• Globularity: 0.120312
• Sterimol/B1: 2.00944
• Sterimol/B2: 2.60826
• Sterimol/B3: 4.96857
• Sterimol/B4: 10.9842
• Sterimol/L: 14.6024

Surface and Volume Properties

• Accessible surface: 610.641
• Positive charged surface: 439.222
• Negative charged surface: 171.419
• Volume: 352.5
• Hydrophobic surface: 435.661
• Hydrophilic surface: 174.98

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: 0
• Oprea's lead like rule: 1