NCID-ZINC05837691

MMsINC code: MMs02504927

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₄S₃
• SMILES: S1CN(CN(CCC)C1=S)C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(O)=O)c1ccccc1
• InChI: InChI=1/C22H26N4O4S3/c1-3-9-24-11-25(12-33-22(24)31)17(14-7-5-4-6-8-14)18(27)23-15-19(28)26-16(21(29)30)13(2)10-32-20(15)26/h4-8,15,17,20H,3,9-12H2,1-2H3,(H,23,27)(H,29,30)/t15-,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=127.082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.672 g/mol
• logS: -5.92507
• SlogP: 2.5424
• Reactive groups: 0

Topological Properties

• Globularity: 0.087254
• Sterimol/B1: 2.4274
• Sterimol/B2: 4.51913
• Sterimol/B3: 6.10904
• Sterimol/B4: 7.61565
• Sterimol/L: 19.0832

Surface and Volume Properties

• Accessible surface: 746.632
• Positive charged surface: 403.019
• Negative charged surface: 308.755
• Volume: 443.5
• Hydrophobic surface: 439.699
• Hydrophilic surface: 306.933

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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