NCID-ZINC05889015

MMsINC code: MMs02510346

• Type: Neutral
• Formula: C₂₄H₃₆N₄O₆S₂
• SMILES: S1SCC\C=C/C2OC(=O)C(NC(=O)/C(/NC(=O)C(NC(=O)C(NC(=O)C2)C(C)C)C1)=C/C)C(C)C
• InChI: InChI=1/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=1284.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.706 g/mol
• logS: -5.39224
• SlogP: 1.4296
• Reactive groups: 1

Topological Properties

• Globularity: 0.496068
• Sterimol/B1: 2.36473
• Sterimol/B2: 4.41535
• Sterimol/B3: 8.04641
• Sterimol/B4: 10.2343
• Sterimol/L: 13.5688

Surface and Volume Properties

• Accessible surface: 691.07
• Positive charged surface: 449.927
• Negative charged surface: 241.143
• Volume: 489.875
• Hydrophobic surface: 464.089
• Hydrophilic surface: 226.981

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0