NCID-ZINC01631925

MMsINC code: MMs02276693

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₅S₃
• SMILES: S1CN(CN(CCC)C1=S)C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(O)=O)c1ccc(O)cc1
• InChI: InChI=1/C22H26N4O5S3/c1-3-8-24-10-25(11-34-22(24)32)17(13-4-6-14(27)7-5-13)18(28)23-15-19(29)26-16(21(30)31)12(2)9-33-20(15)26/h4-7,15,17,20,27H,3,8-11H2,1-2H3,(H,23,28)(H,30,31)/t15-,17+,20-/m0/s1

Potential Energy
Epot(MMFF94)=136.187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.671 g/mol
• logS: -5.56312
• SlogP: 2.248
• Reactive groups: 0

Topological Properties

• Globularity: 0.0829613
• Sterimol/B1: 2.24925
• Sterimol/B2: 4.04817
• Sterimol/B3: 4.75278
• Sterimol/B4: 10.367
• Sterimol/L: 18.1055

Surface and Volume Properties

• Accessible surface: 759.47
• Positive charged surface: 418.912
• Negative charged surface: 305.727
• Volume: 452.375
• Hydrophobic surface: 402.417
• Hydrophilic surface: 357.053

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0