PUBCHEM-ZINC06075211

MMsINC code: MMs03527953

• Type: Neutral
• Formula: C₂₁H₃₃N₅O₆S
• SMILES: S(CCC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccc(O)cc1)C(=O)NCC(=O)NN)C
• InChI: InChI=1/C21H33N5O6S/c1-21(2,3)32-20(31)25-16(11-13-5-7-14(27)8-6-13)19(30)24-15(9-10-33-4)18(29)23-12-17(28)26-22/h5-8,15-16,27H,9-12,22H2,1-4H3,(H,23,29)(H,24,30)(H,25,31)(H,26,28)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=135.473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.59 g/mol
• logS: -4.08626
• SlogP: 0.17197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0967473
• Sterimol/B1: 3.67585
• Sterimol/B2: 4.76723
• Sterimol/B3: 5.59565
• Sterimol/B4: 9.64854
• Sterimol/L: 19.5132

Surface and Volume Properties

• Accessible surface: 778.677
• Positive charged surface: 500.654
• Negative charged surface: 278.023
• Volume: 447.375
• Hydrophobic surface: 409.566
• Hydrophilic surface: 369.111

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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