ANALYTICONDISCOVERY-ZINC04221743

MMsINC code: MMs00030115

• Type: Neutral
• Formula: C₂₃H₂₈N₄O₈S₂
• SMILES: s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)COCC(O)=O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C23H28N4O8S2/c24-22(31)17(11-15-5-2-1-3-6-15)25-23(32)18-12-16(26-37(33,34)21-7-4-10-36-21)8-9-27(18)19(28)13-35-14-20(29)30/h1-7,10,16-18,26H,8-9,11-14H2,(H2,24,31)(H,25,32)(H,29,30)/t16-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=149.528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.629 g/mol
• logS: -4.22581
• SlogP: -0.30003
• Reactive groups: 0

Topological Properties

• Globularity: 0.070131
• Sterimol/B1: 3.02424
• Sterimol/B2: 3.50979
• Sterimol/B3: 4.59016
• Sterimol/B4: 10.7759
• Sterimol/L: 19.2773

Surface and Volume Properties

• Accessible surface: 799.722
• Positive charged surface: 457.791
• Negative charged surface: 341.931
• Volume: 471.125
• Hydrophobic surface: 508.227
• Hydrophilic surface: 291.495

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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