FDA-ZINC03831347

MMsINC code: MMs01727240

• Type: Ionized
• Formula: C₂₃H₂₆N₅O₇S-
• 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)/p-1/t13-,14-,15-,20-/m1/s1

Potential Energy
Epot(MMFF94)=115.764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.555 g/mol
• logS: -4.51633
• SlogP: -1.4795
• Reactive groups: 0

Topological Properties

• Globularity: 0.0605613
• Sterimol/B1: 3.23517
• Sterimol/B2: 4.13561
• Sterimol/B3: 4.34253
• Sterimol/B4: 9.52273
• Sterimol/L: 20.3659

Surface and Volume Properties

• Accessible surface: 781.793
• Positive charged surface: 423.158
• Negative charged surface: 328.7
• Volume: 457.375
• Hydrophobic surface: 450.794
• Hydrophilic surface: 330.999

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 2
• 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