ANALYTICONDISCOVERY-ZINC04200842

MMsINC code: MMs00029586

• Type: Neutral
• Formula: C₁₇H₃₁N₅O₆S₂
• SMILES: S(=O)(=O)(CCC(NC(=O)C1N(CC(NC(=O)NC(C)C)C1)C(=O)CSC)C(=O)N)C
• InChI: InChI=1/C17H31N5O6S2/c1-10(2)19-17(26)20-11-7-13(22(8-11)14(23)9-29-3)16(25)21-12(15(18)24)5-6-30(4,27)28/h10-13H,5-9H2,1-4H3,(H2,18,24)(H,21,25)(H2,19,20,26)/t11-,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=58.1882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.596 g/mol
• logS: -2.43189
• SlogP: -1.5687
• Reactive groups: 1

Topological Properties

• Globularity: 0.0803014
• Sterimol/B1: 4.41307
• Sterimol/B2: 4.71225
• Sterimol/B3: 4.83162
• Sterimol/B4: 9.18783
• Sterimol/L: 19.7672

Surface and Volume Properties

• Accessible surface: 779.23
• Positive charged surface: 493.212
• Negative charged surface: 286.018
• Volume: 415.5
• Hydrophobic surface: 434.53
• Hydrophilic surface: 344.7

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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