NCID-ZINC05837687

MMsINC code: MMs02504925

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

Potential Energy
Epot(MMFF94)=144.243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.671 g/mol
• logS: -5.68856
• SlogP: 2.2464
• Reactive groups: 0

Topological Properties

• Globularity: 0.0855613
• Sterimol/B1: 2.50975
• Sterimol/B2: 5.84892
• Sterimol/B3: 6.15769
• Sterimol/B4: 6.86888
• Sterimol/L: 17.8272

Surface and Volume Properties

• Accessible surface: 744.378
• Positive charged surface: 396.323
• Negative charged surface: 313.31
• Volume: 448
• Hydrophobic surface: 368.92
• Hydrophilic surface: 375.458

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