ANALYTICONDISCOVERY-ZINC04200810

MMsINC code: MMs00029559

• Type: Neutral
• Formula: C₂₄H₃₂N₄O₈S
• SMILES: S(=O)(=O)(CCC(NC(=O)C=1CC(OC(=O)NCC=C)C(O)C(NC(=O)c2ccc(cc2)C)C=1)C(=O)N)C
• InChI: InChI=1/C24H32N4O8S/c1-4-10-26-24(33)36-19-13-16(23(32)27-17(21(25)30)9-11-37(3,34)35)12-18(20(19)29)28-22(31)15-7-5-14(2)6-8-15/h4-8,12,17-20,29H,1,9-11,13H2,2-3H3,(H2,25,30)(H,26,33)(H,27,32)(H,28,31)/t17-,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=63.4959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.606 g/mol
• logS: -3.85825
• SlogP: -0.52998
• Reactive groups: 0

Topological Properties

• Globularity: 0.134122
• Sterimol/B1: 3.74289
• Sterimol/B2: 3.98804
• Sterimol/B3: 6.64713
• Sterimol/B4: 11.9985
• Sterimol/L: 20.7198

Surface and Volume Properties

• Accessible surface: 887.385
• Positive charged surface: 512.081
• Negative charged surface: 375.304
• Volume: 480.625
• Hydrophobic surface: 496.23
• Hydrophilic surface: 391.155

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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