ANALYTICONDISCOVERY-ZINC04151737

MMsINC code: MMs00029512

• Type: Neutral
• Formula: C₂₆H₃₀N₄O₈S₃
• SMILES: s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)CSCC(O)=O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C26H30N4O8S3/c1-38-26(35)20(11-16-13-27-19-6-3-2-5-18(16)19)28-25(34)21-12-17(29-41(36,37)24-7-4-10-40-24)8-9-30(21)22(31)14-39-15-23(32)33/h2-7,10,13,17,20-21,27,29H,8-9,11-12,14-15H2,1H3,(H,28,34)(H,32,33)/t17-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=150.388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.744 g/mol
• logS: -5.49456
• SlogP: 1.58557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0849413
• Sterimol/B1: 2.5432
• Sterimol/B2: 3.80362
• Sterimol/B3: 4.5765
• Sterimol/B4: 12.692
• Sterimol/L: 19.4084

Surface and Volume Properties

• Accessible surface: 897.193
• Positive charged surface: 529.104
• Negative charged surface: 364.206
• Volume: 528.125
• Hydrophobic surface: 616.723
• Hydrophilic surface: 280.47

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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