CHEMDIV-ZINC03007080

MMsINC code: MMs00901048

• Type: Neutral
• Formula: C₂₃H₃₀N₄O₅S₂
• SMILES: s1c2c(CCN(C2)CC)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CC(OC(C2)C)C)cc1
• InChI: InChI=1/C23H30N4O5S2/c1-4-26-10-9-18-19(13-26)33-23(20(18)21(24)28)25-22(29)16-5-7-17(8-6-16)34(30,31)27-11-14(2)32-15(3)12-27/h5-8,14-15H,4,9-13H2,1-3H3,(H2,24,28)(H,25,29)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=112.661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.648 g/mol
• logS: -4.96691
• SlogP: 2.54157
• Reactive groups: 0

Topological Properties

• Globularity: 0.0263693
• Sterimol/B1: 2.48434
• Sterimol/B2: 3.51247
• Sterimol/B3: 4.27752
• Sterimol/B4: 7.56431
• Sterimol/L: 22.9497

Surface and Volume Properties

• Accessible surface: 782.096
• Positive charged surface: 508.021
• Negative charged surface: 274.076
• Volume: 452.75
• Hydrophobic surface: 527.226
• Hydrophilic surface: 254.87

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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