ANALYTICONDISCOVERY-ZINC04200819

MMsINC code: MMs00029568

• Type: Neutral
• Formula: C₁₇H₃₀N₄O₇S
• SMILES: S(=O)(=O)(CCC(NC(=O)C=1CC(O)C(O)C(NC(=O)C(N)C(C)C)C=1)C(=O)N)C
• InChI: InChI=1/C17H30N4O7S/c1-8(2)13(18)17(26)21-11-6-9(7-12(22)14(11)23)16(25)20-10(15(19)24)4-5-29(3,27)28/h6,8,10-14,22-23H,4-5,7,18H2,1-3H3,(H2,19,24)(H,20,25)(H,21,26)/t10-,11+,12+,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=82.7281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.514 g/mol
• logS: -1.09038
• SlogP: -3.0888
• Reactive groups: 0

Topological Properties

• Globularity: 0.0581707
• Sterimol/B1: 3.27545
• Sterimol/B2: 4.57806
• Sterimol/B3: 5.15856
• Sterimol/B4: 6.05933
• Sterimol/L: 19.2926

Surface and Volume Properties

• Accessible surface: 701.925
• Positive charged surface: 452.094
• Negative charged surface: 249.831
• Volume: 385.125
• Hydrophobic surface: 311.644
• Hydrophilic surface: 390.281

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0