FDA-ZINC03831346

MMsINC code: MMs01727237

• Type: Neutral
• Formula: C₂₃H₂₇N₅O₇S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14+,15+,20+/m0/s1

Potential Energy
Epot(MMFF94)=216.248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.563 g/mol
• logS: -4.25588
• SlogP: -0.1448
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796122
• Sterimol/B1: 3.57964
• Sterimol/B2: 5.03968
• Sterimol/B3: 5.61587
• Sterimol/B4: 5.92942
• Sterimol/L: 19.1929

Surface and Volume Properties

• Accessible surface: 713.111
• Positive charged surface: 405.18
• Negative charged surface: 270.783
• Volume: 445.25
• Hydrophobic surface: 393.466
• Hydrophilic surface: 319.645

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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